1-amino-3-(2-methoxyphenoxy)propan-2-ol;1-[bis(2-chloroethyl)amino]-3-(2-methoxy-6-methylphenyl)propan-2-one;1-(2,6-dimethylphenyl)-3-[4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]propan-2-one

C50H70Cl2N4O9 — CID 160795121

IUPAC1-amino-3-(2-methoxyphenoxy)propan-2-ol;1-[bis(2-chloroethyl)amino]-3-(2-methoxy-6-methylphenyl)propan-2-one;1-(2,6-dimethylphenyl)-3-[4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]propan-2-one
SMILESCOc1cccc(C)c1CC(=O)CN(CCCl)CCCl.COc1ccccc1OCC(O)CN.COc1ccccc1OCC(O)CN1CCN(CC(=O)Cc2c(C)cccc2C)CC1
InChIInChI=1S/C25H34N2O4.C15H21Cl2NO2.C10H15NO3/c1-19-7-6-8-20(2)23(19)15-21(28)16-26-11-13-27(14-12-26)17-22(29)18-31-25-10-5-4-9-24(25)30-3;1-12-4-3-5-15(20-2)14(12)10-13(19)11-18(8-6-16)9-7-17;1-13-9-4-2-3-5-10(9)14-7-8(12)6-11/h4-10,22,29H,11-18H2,1-3H3;3-5H,6-11H2,1-2H3;2-5,8,12H,6-7,11H2,1H3
InChIKeySCIMMDHODSNEKX-UHFFFAOYSA-N
MW942.03 g/mol
LogP5.77
Rot. Bonds24

About 1-amino-3-(2-methoxyphenoxy)propan-2-ol;1-[bis(2-chloroethyl)amino]-3-(2-methoxy-6-methylphenyl)propan-2-one;1-(2,6-dimethylphenyl)-3-[4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]propan-2-one

1-amino-3-(2-methoxyphenoxy)propan-2-ol;1-[bis(2-chloroethyl)amino]-3-(2-methoxy-6-methylphenyl)propan-2-one;1-(2,6-dimethylphenyl)-3-[4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]propan-2-one (PubChem CID 160795121) has the molecular formula C50H70Cl2N4O9 and a molecular weight of 942.03 g/mol. Its IUPAC name is 1-amino-3-(2-methoxyphenoxy)propan-2-ol;1-[bis(2-chloroethyl)amino]-3-(2-methoxy-6-methylphenyl)propan-2-one;1-(2,6-dimethylphenyl)-3-[4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]propan-2-one.

Molecular Properties

Compound Name1-amino-3-(2-methoxyphenoxy)propan-2-ol;1-[bis(2-chloroethyl)amino]-3-(2-methoxy-6-methylphenyl)propan-2-one;1-(2,6-dimethylphenyl)-3-[4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]propan-2-one
PubChem CID160795121
Molecular FormulaC50H70Cl2N4O9
Molecular Weight942.03 g/mol
Exact Mass940.45
IUPAC Name1-amino-3-(2-methoxyphenoxy)propan-2-ol;1-[bis(2-chloroethyl)amino]-3-(2-methoxy-6-methylphenyl)propan-2-one;1-(2,6-dimethylphenyl)-3-[4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]propan-2-one
SMILESCOc1cccc(C)c1CC(=O)CN(CCCl)CCCl.COc1ccccc1OCC(O)CN.COc1ccccc1OCC(O)CN1CCN(CC(=O)Cc2c(C)cccc2C)CC1
InChIInChI=1S/C25H34N2O4.C15H21Cl2NO2.C10H15NO3/c1-19-7-6-8-20(2)23(19)15-21(28)16-26-11-13-27(14-12-26)17-22(29)18-31-25-10-5-4-9-24(25)30-3;1-12-4-3-5-15(20-2)14(12)10-13(19)11-18(8-6-16)9-7-17;1-13-9-4-2-3-5-10(9)14-7-8(12)6-11/h4-10,22,29H,11-18H2,1-3H3;3-5H,6-11H2,1-2H3;2-5,8,12H,6-7,11H2,1H3
InChIKeySCIMMDHODSNEKX-UHFFFAOYSA-N
XLogP5.77
TPSA156.49 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds24
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500942.03
LogP ≤ 55.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 1-amino-3-(2-methoxyphenoxy)propan-2-ol;1-[bis(2-chloroethyl)amino]-3-(2-methoxy-6-methylphenyl)propan-2-one;1-(2,6-dimethylphenyl)-3-[4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]propan-2-one with MolForge

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Related Compounds

1-(2,6-dimethylphenyl)-3-[4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]propan-2-one
CID 58160655
1-[2,6-bis(trideuteriomethyl)phenyl]-3-[4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]propan-2-one;1-(2,6-dimethylphenyl)-3-[4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]propan-2-one
CID 123533473
1-[2,6-bis(trideuteriomethyl)phenyl]-3-[4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]propan-2-one
CID 58326088
1-(2,6-dimethylphenyl)-3-[4-[2-hydroxy-3-[2-(trideuteriomethoxy)phenoxy]propyl]piperazin-1-yl]propan-2-one
CID 58326063
2,3-dihydroxybutanedioic acid;N-(2,6-dimethylphenyl)-2-[4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]acetamide
CID 45280732
N-(2,6-dimethoxyphenyl)-2-[4-[(2R)-2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]acetamide
CID 169439062
1-(2,6-dimethylphenoxy)-3-[4-[2-(2-methoxyphenoxy)ethyl]piperazin-1-yl]propan-2-ol
CID 54598123
N-(2,4-dimethylphenyl)-2-[4-[(2R)-2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]acetamide
CID 102488561
N-(2,6-dimethylphenyl)-2-[4-[2-hydroxy-3-[2-(trideuteriomethoxy)phenoxy]propyl]piperazin-1-yl]acetamide
CID 25160824
(2R)-1-(4-benzhydrylpiperazin-1-yl)-3-(2-methoxyphenoxy)propan-2-ol
CID 30637665
1-(2,6-dimethylphenyl)-4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-2-one
CID 70170185
(2R)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-(2-methoxyphenoxy)propan-2-ol
CID 29169851

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(2-methoxyphenoxy)propan-2-ol;1-[bis(2-chloroethyl)amino]-3-(2-methoxy-6-methylphenyl)propan-2-one;1-(2,6-dimethylphenyl)-3-[4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]propan-2-one?
The IUPAC name of 1-amino-3-(2-methoxyphenoxy)propan-2-ol;1-[bis(2-chloroethyl)amino]-3-(2-methoxy-6-methylphenyl)propan-2-one;1-(2,6-dimethylphenyl)-3-[4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]propan-2-one (CID 160795121) is 1-amino-3-(2-methoxyphenoxy)propan-2-ol;1-[bis(2-chloroethyl)amino]-3-(2-methoxy-6-methylphenyl)propan-2-one;1-(2,6-dimethylphenyl)-3-[4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]propan-2-one.
What is the SMILES notation for 1-amino-3-(2-methoxyphenoxy)propan-2-ol;1-[bis(2-chloroethyl)amino]-3-(2-methoxy-6-methylphenyl)propan-2-one;1-(2,6-dimethylphenyl)-3-[4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]propan-2-one?
The canonical SMILES for 1-amino-3-(2-methoxyphenoxy)propan-2-ol;1-[bis(2-chloroethyl)amino]-3-(2-methoxy-6-methylphenyl)propan-2-one;1-(2,6-dimethylphenyl)-3-[4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]propan-2-one is COc1cccc(C)c1CC(=O)CN(CCCl)CCCl.COc1ccccc1OCC(O)CN.COc1ccccc1OCC(O)CN1CCN(CC(=O)Cc2c(C)cccc2C)CC1.
What is the InChIKey of 1-amino-3-(2-methoxyphenoxy)propan-2-ol;1-[bis(2-chloroethyl)amino]-3-(2-methoxy-6-methylphenyl)propan-2-one;1-(2,6-dimethylphenyl)-3-[4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]propan-2-one?
The InChIKey is SCIMMDHODSNEKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O4.C15H21Cl2NO2.C10H15NO3/c1-19-7-6-8-20(2)23(19)15-21(28)16-26-11-13-27(14-12-26)17-22(29)18-31-25-10-5-4-9-24(25)30-3;1-12-4-3-5-15(20-2)14(12)10-13(19)11-18(8-6-16)9-7-17;1-13-9-4-2-3-5-10(9)14-7-8(12)6-11/h4-10,22,29H,11-18H2,1-3H3;3-5H,6-11H2,1-2H3;2-5,8,12H,6-7,11H2,1H3.
What are the key properties of 1-amino-3-(2-methoxyphenoxy)propan-2-ol;1-[bis(2-chloroethyl)amino]-3-(2-methoxy-6-methylphenyl)propan-2-one;1-(2,6-dimethylphenyl)-3-[4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]propan-2-one?
1-amino-3-(2-methoxyphenoxy)propan-2-ol;1-[bis(2-chloroethyl)amino]-3-(2-methoxy-6-methylphenyl)propan-2-one;1-(2,6-dimethylphenyl)-3-[4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]propan-2-one has a molecular weight of 942.03 g/mol, XLogP of 5.77, 24 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(2-methoxyphenoxy)propan-2-ol;1-[bis(2-chloroethyl)amino]-3-(2-methoxy-6-methylphenyl)propan-2-one;1-(2,6-dimethylphenyl)-3-[4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]propan-2-one is sourced from PubChem (CID 160795121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).