1-[5-[[2-(3-chlorophenyl)ethylamino]methyl]-2-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol

C24H34ClN3O3 — CID 45243275

IUPAC1-[5-[[2-(3-chlorophenyl)ethylamino]methyl]-2-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
SMILESCOc1ccc(CNCCc2cccc(Cl)c2)cc1OCC(O)CN1CCN(C)CC1
InChIInChI=1S/C24H34ClN3O3/c1-27-10-12-28(13-11-27)17-22(29)18-31-24-15-20(6-7-23(24)30-2)16-26-9-8-19-4-3-5-21(25)14-19/h3-7,14-15,22,26,29H,8-13,16-18H2,1-2H3
InChIKeyKYICKYOTQGWMLK-UHFFFAOYSA-N
MW448.01 g/mol
LogP2.67
Rot. Bonds11

About 1-[5-[[2-(3-chlorophenyl)ethylamino]methyl]-2-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol

1-[5-[[2-(3-chlorophenyl)ethylamino]methyl]-2-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol (PubChem CID 45243275) has the molecular formula C24H34ClN3O3 and a molecular weight of 448.01 g/mol. Its IUPAC name is 1-[5-[[2-(3-chlorophenyl)ethylamino]methyl]-2-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-[5-[[2-(3-chlorophenyl)ethylamino]methyl]-2-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
PubChem CID45243275
Molecular FormulaC24H34ClN3O3
Molecular Weight448.01 g/mol
Exact Mass447.23
IUPAC Name1-[5-[[2-(3-chlorophenyl)ethylamino]methyl]-2-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
SMILESCOc1ccc(CNCCc2cccc(Cl)c2)cc1OCC(O)CN1CCN(C)CC1
InChIInChI=1S/C24H34ClN3O3/c1-27-10-12-28(13-11-27)17-22(29)18-31-24-15-20(6-7-23(24)30-2)16-26-9-8-19-4-3-5-21(25)14-19/h3-7,14-15,22,26,29H,8-13,16-18H2,1-2H3
InChIKeyKYICKYOTQGWMLK-UHFFFAOYSA-N
XLogP2.67
TPSA57.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.01
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[5-[[2-(3-fluorophenyl)ethylamino]methyl]-2-methoxyphenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 45245076
1-[2-methoxy-5-[(2-phenylethylamino)methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 45216188
1-[(2R)-3-[4-[[(3-chlorophenyl)methylamino]methyl]-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol
CID 25371781
1-(4-ethylpiperazin-1-yl)-3-[4-[[2-(3-fluorophenyl)ethylamino]methyl]-2-methoxyphenoxy]propan-2-ol
CID 45222649
1-[2-methoxy-5-[[2-(4-methylphenyl)ethylamino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 45181161
4-[2-[[3-[3-(azocan-1-yl)-2-hydroxypropoxy]-4-methoxyphenyl]methylamino]ethyl]phenol
CID 45226282
1-[4-[[2-(4-chlorophenyl)ethylamino]methyl]-2-methoxyphenoxy]-3-morpholin-4-ylpropan-2-ol
CID 45230545
(2R)-1-[5-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]-2-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 29149857
1-[2-methoxy-5-[(2-pyridin-4-ylethylamino)methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 45243995
1-[5-[[(3-fluoro-4-methylphenyl)methylamino]methyl]-2-methoxyphenoxy]-3-(4-methyl-1,4-diazepan-1-yl)propan-2-ol
CID 45245825
1-[4-[[2-(3-chlorophenyl)ethylamino]methyl]-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
CID 45230970
1-[5-[[benzyl(methyl)amino]methyl]-2-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 45240464

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[2-(3-chlorophenyl)ethylamino]methyl]-2-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol?
The IUPAC name of 1-[5-[[2-(3-chlorophenyl)ethylamino]methyl]-2-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol (CID 45243275) is 1-[5-[[2-(3-chlorophenyl)ethylamino]methyl]-2-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol.
What is the SMILES notation for 1-[5-[[2-(3-chlorophenyl)ethylamino]methyl]-2-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol?
The canonical SMILES for 1-[5-[[2-(3-chlorophenyl)ethylamino]methyl]-2-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol is COc1ccc(CNCCc2cccc(Cl)c2)cc1OCC(O)CN1CCN(C)CC1.
What is the InChIKey of 1-[5-[[2-(3-chlorophenyl)ethylamino]methyl]-2-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol?
The InChIKey is KYICKYOTQGWMLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34ClN3O3/c1-27-10-12-28(13-11-27)17-22(29)18-31-24-15-20(6-7-23(24)30-2)16-26-9-8-19-4-3-5-21(25)14-19/h3-7,14-15,22,26,29H,8-13,16-18H2,1-2H3.
What are the key properties of 1-[5-[[2-(3-chlorophenyl)ethylamino]methyl]-2-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol?
1-[5-[[2-(3-chlorophenyl)ethylamino]methyl]-2-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol has a molecular weight of 448.01 g/mol, XLogP of 2.67, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[2-(3-chlorophenyl)ethylamino]methyl]-2-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol is sourced from PubChem (CID 45243275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).