1-[2-[(cyclohexylamino)methyl]-5-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol;1-[2-[(cyclooctylamino)methyl]-5-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol;1-[2-[(2,2-difluoropropylamino)methyl]-5-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol;1-[5-methoxy-2-[(pentylamino)methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol;1-[5-methoxy-2-[(3-pyrazol-1-ylpropylamino)methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol

C108H181F2N17O15 — CID 167638115

IUPAC1-[2-[(cyclohexylamino)methyl]-5-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol;1-[2-[(cyclooctylamino)methyl]-5-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol;1-[2-[(2,2-difluoropropylamino)methyl]-5-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol;1-[5-methoxy-2-[(pentylamino)methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol;1-[5-methoxy-2-[(3-pyrazol-1-ylpropylamino)methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
SMILESCCCCCNCc1ccc(OC)cc1OCC(O)CN1CCN(C)CC1.COc1ccc(CNC2CCCCC2)c(OCC(O)CN2CCN(C)CC2)c1.COc1ccc(CNC2CCCCCCC2)c(OCC(O)CN2CCN(C)CC2)c1.COc1ccc(CNCC(C)(F)F)c(OCC(O)CN2CCN(C)CC2)c1.COc1ccc(CNCCCn2cccn2)c(OCC(O)CN2CCN(C)CC2)c1
InChIInChI=1S/C24H41N3O3.C22H35N5O3.C22H37N3O3.C21H37N3O3.C19H31F2N3O3/c1-26-12-14-27(15-13-26)18-22(28)19-30-24-16-23(29-2)11-10-20(24)17-25-21-8-6-4-3-5-7-9-21;1-25-11-13-26(14-12-25)17-20(28)18-30-22-15-21(29-2)6-5-19(22)16-23-7-3-9-27-10-4-8-24-27;1-24-10-12-25(13-11-24)16-20(26)17-28-22-14-21(27-2)9-8-18(22)15-23-19-6-4-3-5-7-19;1-4-5-6-9-22-15-18-7-8-20(26-3)14-21(18)27-17-19(25)16-24-12-10-23(2)11-13-24;1-19(20,21)14-22-11-15-4-5-17(26-3)10-18(15)27-13-16(25)12-24-8-6-23(2)7-9-24/h10-11,16,21-22,25,28H,3-9,12-15,17-19H2,1-2H3;4-6,8,10,15,20,23,28H,3,7,9,11-14,16-18H2,1-2H3;8-9,14,19-20,23,26H,3-7,10-13,15-17H2,1-2H3;7-8,14,19,22,25H,4-6,9-13,15-17H2,1-3H3;4-5,10,16,22,25H,6-9,11-14H2,1-3H3
InChIKeyOTQUKLOXPOVVHO-UHFFFAOYSA-N
MW1995.74 g/mol
LogP9.44
Rot. Bonds52

About 1-[2-[(cyclohexylamino)methyl]-5-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol;1-[2-[(cyclooctylamino)methyl]-5-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol;1-[2-[(2,2-difluoropropylamino)methyl]-5-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol;1-[5-methoxy-2-[(pentylamino)methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol;1-[5-methoxy-2-[(3-pyrazol-1-ylpropylamino)methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol

1-[2-[(cyclohexylamino)methyl]-5-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol;1-[2-[(cyclooctylamino)methyl]-5-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol;1-[2-[(2,2-difluoropropylamino)methyl]-5-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol;1-[5-methoxy-2-[(pentylamino)methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol;1-[5-methoxy-2-[(3-pyrazol-1-ylpropylamino)methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol (PubChem CID 167638115) has the molecular formula C108H181F2N17O15 and a molecular weight of 1995.74 g/mol. Its IUPAC name is 1-[2-[(cyclohexylamino)methyl]-5-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol;1-[2-[(cyclooctylamino)methyl]-5-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol;1-[2-[(2,2-difluoropropylamino)methyl]-5-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol;1-[5-methoxy-2-[(pentylamino)methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol;1-[5-methoxy-2-[(3-pyrazol-1-ylpropylamino)methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-[2-[(cyclohexylamino)methyl]-5-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol;1-[2-[(cyclooctylamino)methyl]-5-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol;1-[2-[(2,2-difluoropropylamino)methyl]-5-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol;1-[5-methoxy-2-[(pentylamino)methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol;1-[5-methoxy-2-[(3-pyrazol-1-ylpropylamino)methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
PubChem CID167638115
Molecular FormulaC108H181F2N17O15
Molecular Weight1995.74 g/mol
Exact Mass1994.39
IUPAC Name1-[2-[(cyclohexylamino)methyl]-5-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol;1-[2-[(cyclooctylamino)methyl]-5-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol;1-[2-[(2,2-difluoropropylamino)methyl]-5-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol;1-[5-methoxy-2-[(pentylamino)methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol;1-[5-methoxy-2-[(3-pyrazol-1-ylpropylamino)methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
SMILESCCCCCNCc1ccc(OC)cc1OCC(O)CN1CCN(C)CC1.COc1ccc(CNC2CCCCC2)c(OCC(O)CN2CCN(C)CC2)c1.COc1ccc(CNC2CCCCCCC2)c(OCC(O)CN2CCN(C)CC2)c1.COc1ccc(CNCC(C)(F)F)c(OCC(O)CN2CCN(C)CC2)c1.COc1ccc(CNCCCn2cccn2)c(OCC(O)CN2CCN(C)CC2)c1
InChIInChI=1S/C24H41N3O3.C22H35N5O3.C22H37N3O3.C21H37N3O3.C19H31F2N3O3/c1-26-12-14-27(15-13-26)18-22(28)19-30-24-16-23(29-2)11-10-20(24)17-25-21-8-6-4-3-5-7-9-21;1-25-11-13-26(14-12-25)17-20(28)18-30-22-15-21(29-2)6-5-19(22)16-23-7-3-9-27-10-4-8-24-27;1-24-10-12-25(13-11-24)16-20(26)17-28-22-14-21(27-2)9-8-18(22)15-23-19-6-4-3-5-7-19;1-4-5-6-9-22-15-18-7-8-20(26-3)14-21(18)27-17-19(25)16-24-12-10-23(2)11-13-24;1-19(20,21)14-22-11-15-4-5-17(26-3)10-18(15)27-13-16(25)12-24-8-6-23(2)7-9-24/h10-11,16,21-22,25,28H,3-9,12-15,17-19H2,1-2H3;4-6,8,10,15,20,23,28H,3,7,9,11-14,16-18H2,1-2H3;8-9,14,19-20,23,26H,3-7,10-13,15-17H2,1-2H3;7-8,14,19,22,25H,4-6,9-13,15-17H2,1-3H3;4-5,10,16,22,25H,6-9,11-14H2,1-3H3
InChIKeyOTQUKLOXPOVVHO-UHFFFAOYSA-N
XLogP9.44
TPSA303.82 Ų
H-Bond Donors10
H-Bond Acceptors32
Rotatable Bonds52
Heavy Atoms142
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001995.74
LogP ≤ 59.44
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[2-[(cyclohexylamino)methyl]-5-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol;1-[2-[(cyclooctylamino)methyl]-5-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol;1-[2-[(2,2-difluoropropylamino)methyl]-5-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol;1-[5-methoxy-2-[(pentylamino)methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol;1-[5-methoxy-2-[(3-pyrazol-1-ylpropylamino)methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(cyclohexylamino)methyl]-5-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol;1-[2-[(cyclooctylamino)methyl]-5-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol;1-[2-[(2,2-difluoropropylamino)methyl]-5-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol;1-[5-methoxy-2-[(pentylamino)methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol;1-[5-methoxy-2-[(3-pyrazol-1-ylpropylamino)methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol?
The IUPAC name of 1-[2-[(cyclohexylamino)methyl]-5-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol;1-[2-[(cyclooctylamino)methyl]-5-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol;1-[2-[(2,2-difluoropropylamino)methyl]-5-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol;1-[5-methoxy-2-[(pentylamino)methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol;1-[5-methoxy-2-[(3-pyrazol-1-ylpropylamino)methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol (CID 167638115) is 1-[2-[(cyclohexylamino)methyl]-5-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol;1-[2-[(cyclooctylamino)methyl]-5-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol;1-[2-[(2,2-difluoropropylamino)methyl]-5-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol;1-[5-methoxy-2-[(pentylamino)methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol;1-[5-methoxy-2-[(3-pyrazol-1-ylpropylamino)methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol.
What is the SMILES notation for 1-[2-[(cyclohexylamino)methyl]-5-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol;1-[2-[(cyclooctylamino)methyl]-5-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol;1-[2-[(2,2-difluoropropylamino)methyl]-5-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol;1-[5-methoxy-2-[(pentylamino)methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol;1-[5-methoxy-2-[(3-pyrazol-1-ylpropylamino)methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol?
The canonical SMILES for 1-[2-[(cyclohexylamino)methyl]-5-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol;1-[2-[(cyclooctylamino)methyl]-5-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol;1-[2-[(2,2-difluoropropylamino)methyl]-5-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol;1-[5-methoxy-2-[(pentylamino)methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol;1-[5-methoxy-2-[(3-pyrazol-1-ylpropylamino)methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol is CCCCCNCc1ccc(OC)cc1OCC(O)CN1CCN(C)CC1.COc1ccc(CNC2CCCCC2)c(OCC(O)CN2CCN(C)CC2)c1.COc1ccc(CNC2CCCCCCC2)c(OCC(O)CN2CCN(C)CC2)c1.COc1ccc(CNCC(C)(F)F)c(OCC(O)CN2CCN(C)CC2)c1.COc1ccc(CNCCCn2cccn2)c(OCC(O)CN2CCN(C)CC2)c1.
What is the InChIKey of 1-[2-[(cyclohexylamino)methyl]-5-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol;1-[2-[(cyclooctylamino)methyl]-5-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol;1-[2-[(2,2-difluoropropylamino)methyl]-5-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol;1-[5-methoxy-2-[(pentylamino)methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol;1-[5-methoxy-2-[(3-pyrazol-1-ylpropylamino)methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol?
The InChIKey is OTQUKLOXPOVVHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41N3O3.C22H35N5O3.C22H37N3O3.C21H37N3O3.C19H31F2N3O3/c1-26-12-14-27(15-13-26)18-22(28)19-30-24-16-23(29-2)11-10-20(24)17-25-21-8-6-4-3-5-7-9-21;1-25-11-13-26(14-12-25)17-20(28)18-30-22-15-21(29-2)6-5-19(22)16-23-7-3-9-27-10-4-8-24-27;1-24-10-12-25(13-11-24)16-20(26)17-28-22-14-21(27-2)9-8-18(22)15-23-19-6-4-3-5-7-19;1-4-5-6-9-22-15-18-7-8-20(26-3)14-21(18)27-17-19(25)16-24-12-10-23(2)11-13-24;1-19(20,21)14-22-11-15-4-5-17(26-3)10-18(15)27-13-16(25)12-24-8-6-23(2)7-9-24/h10-11,16,21-22,25,28H,3-9,12-15,17-19H2,1-2H3;4-6,8,10,15,20,23,28H,3,7,9,11-14,16-18H2,1-2H3;8-9,14,19-20,23,26H,3-7,10-13,15-17H2,1-2H3;7-8,14,19,22,25H,4-6,9-13,15-17H2,1-3H3;4-5,10,16,22,25H,6-9,11-14H2,1-3H3.
What are the key properties of 1-[2-[(cyclohexylamino)methyl]-5-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol;1-[2-[(cyclooctylamino)methyl]-5-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol;1-[2-[(2,2-difluoropropylamino)methyl]-5-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol;1-[5-methoxy-2-[(pentylamino)methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol;1-[5-methoxy-2-[(3-pyrazol-1-ylpropylamino)methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol?
1-[2-[(cyclohexylamino)methyl]-5-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol;1-[2-[(cyclooctylamino)methyl]-5-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol;1-[2-[(2,2-difluoropropylamino)methyl]-5-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol;1-[5-methoxy-2-[(pentylamino)methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol;1-[5-methoxy-2-[(3-pyrazol-1-ylpropylamino)methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol has a molecular weight of 1995.74 g/mol, XLogP of 9.44, 52 rotatable bonds, 10 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(cyclohexylamino)methyl]-5-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol;1-[2-[(cyclooctylamino)methyl]-5-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol;1-[2-[(2,2-difluoropropylamino)methyl]-5-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol;1-[5-methoxy-2-[(pentylamino)methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol;1-[5-methoxy-2-[(3-pyrazol-1-ylpropylamino)methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol is sourced from PubChem (CID 167638115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).