1-[cyclohexyl(methyl)amino]-3-[2-methoxy-4-[[3-(2-methylimidazol-1-yl)propylamino]methyl]phenoxy]propan-2-ol

C25H40N4O3 — CID 45208785

IUPAC1-[cyclohexyl(methyl)amino]-3-[2-methoxy-4-[[3-(2-methylimidazol-1-yl)propylamino]methyl]phenoxy]propan-2-ol
SMILESCOc1cc(CNCCCn2ccnc2C)ccc1OCC(O)CN(C)C1CCCCC1
InChIInChI=1S/C25H40N4O3/c1-20-27-13-15-29(20)14-7-12-26-17-21-10-11-24(25(16-21)31-3)32-19-23(30)18-28(2)22-8-5-4-6-9-22/h10-11,13,15-16,22-23,26,30H,4-9,12,14,17-19H2,1-3H3
InChIKeyGGQDMHINLMTDCD-UHFFFAOYSA-N
MW444.62 g/mol
LogP3.38
Rot. Bonds13

About 1-[cyclohexyl(methyl)amino]-3-[2-methoxy-4-[[3-(2-methylimidazol-1-yl)propylamino]methyl]phenoxy]propan-2-ol

1-[cyclohexyl(methyl)amino]-3-[2-methoxy-4-[[3-(2-methylimidazol-1-yl)propylamino]methyl]phenoxy]propan-2-ol (PubChem CID 45208785) has the molecular formula C25H40N4O3 and a molecular weight of 444.62 g/mol. Its IUPAC name is 1-[cyclohexyl(methyl)amino]-3-[2-methoxy-4-[[3-(2-methylimidazol-1-yl)propylamino]methyl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-[cyclohexyl(methyl)amino]-3-[2-methoxy-4-[[3-(2-methylimidazol-1-yl)propylamino]methyl]phenoxy]propan-2-ol
PubChem CID45208785
Molecular FormulaC25H40N4O3
Molecular Weight444.62 g/mol
Exact Mass444.31
IUPAC Name1-[cyclohexyl(methyl)amino]-3-[2-methoxy-4-[[3-(2-methylimidazol-1-yl)propylamino]methyl]phenoxy]propan-2-ol
SMILESCOc1cc(CNCCCn2ccnc2C)ccc1OCC(O)CN(C)C1CCCCC1
InChIInChI=1S/C25H40N4O3/c1-20-27-13-15-29(20)14-7-12-26-17-21-10-11-24(25(16-21)31-3)32-19-23(30)18-28(2)22-8-5-4-6-9-22/h10-11,13,15-16,22-23,26,30H,4-9,12,14,17-19H2,1-3H3
InChIKeyGGQDMHINLMTDCD-UHFFFAOYSA-N
XLogP3.38
TPSA71.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.62
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[cyclohexyl(methyl)amino]-3-[2-methoxy-4-[[3-(2-methylimidazol-1-yl)propylamino]methyl]phenoxy]propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-1-[2-methoxy-5-[[3-(2-methylimidazol-1-yl)propylamino]methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
CID 42513918
1-[cyclohexyl(methyl)amino]-3-[2-methoxy-4-[(2-pyrazin-2-ylethylamino)methyl]phenoxy]propan-2-ol
CID 45203324
(2R)-1-[cyclohexyl(methyl)amino]-3-[4-[(cyclopentylamino)methyl]-2-methoxyphenoxy]propan-2-ol
CID 42191908
1-[cyclohexyl(methyl)amino]-3-[4-[[(1-ethylpyrazol-4-yl)methylamino]methyl]-2-methoxyphenoxy]propan-2-ol
CID 45241948
1-[benzyl(methyl)amino]-3-[2-methoxy-5-[[2-(2-methylimidazol-1-yl)ethylamino]methyl]phenoxy]propan-2-ol
CID 45243107
1-[cyclohexyl(methyl)amino]-3-[4-[(dimethylamino)methyl]-2-methoxyphenoxy]propan-2-ol
CID 45251859
4-[[[4-[(2S)-3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy]-3-methoxyphenyl]methylamino]methyl]hepta-1,6-dien-4-ol
CID 42566976
(2S)-1-[cyclohexyl(methyl)amino]-3-[2-methoxy-4-(piperidin-1-ylmethyl)phenoxy]propan-2-ol
CID 97279782
(2S)-1-[cyclohexyl(methyl)amino]-3-[2-methoxy-4-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]phenoxy]propan-2-ol
CID 26402885
(2R)-1-[cyclohexyl(methyl)amino]-3-[4-[[3-(dimethylamino)propyl-methylamino]methyl]-2-methoxyphenoxy]propan-2-ol
CID 42121468
(2S)-1-[cyclohexyl(methyl)amino]-3-[2-methoxy-4-[[methyl(pyridin-2-ylmethyl)amino]methyl]phenoxy]propan-2-ol
CID 42530651
1-[cyclohexyl(methyl)amino]-3-[2-methoxy-4-[(4-methoxypiperidin-1-yl)methyl]phenoxy]propan-2-ol
CID 45211468

Frequently Asked Questions

What is the IUPAC name of 1-[cyclohexyl(methyl)amino]-3-[2-methoxy-4-[[3-(2-methylimidazol-1-yl)propylamino]methyl]phenoxy]propan-2-ol?
The IUPAC name of 1-[cyclohexyl(methyl)amino]-3-[2-methoxy-4-[[3-(2-methylimidazol-1-yl)propylamino]methyl]phenoxy]propan-2-ol (CID 45208785) is 1-[cyclohexyl(methyl)amino]-3-[2-methoxy-4-[[3-(2-methylimidazol-1-yl)propylamino]methyl]phenoxy]propan-2-ol.
What is the SMILES notation for 1-[cyclohexyl(methyl)amino]-3-[2-methoxy-4-[[3-(2-methylimidazol-1-yl)propylamino]methyl]phenoxy]propan-2-ol?
The canonical SMILES for 1-[cyclohexyl(methyl)amino]-3-[2-methoxy-4-[[3-(2-methylimidazol-1-yl)propylamino]methyl]phenoxy]propan-2-ol is COc1cc(CNCCCn2ccnc2C)ccc1OCC(O)CN(C)C1CCCCC1.
What is the InChIKey of 1-[cyclohexyl(methyl)amino]-3-[2-methoxy-4-[[3-(2-methylimidazol-1-yl)propylamino]methyl]phenoxy]propan-2-ol?
The InChIKey is GGQDMHINLMTDCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N4O3/c1-20-27-13-15-29(20)14-7-12-26-17-21-10-11-24(25(16-21)31-3)32-19-23(30)18-28(2)22-8-5-4-6-9-22/h10-11,13,15-16,22-23,26,30H,4-9,12,14,17-19H2,1-3H3.
What are the key properties of 1-[cyclohexyl(methyl)amino]-3-[2-methoxy-4-[[3-(2-methylimidazol-1-yl)propylamino]methyl]phenoxy]propan-2-ol?
1-[cyclohexyl(methyl)amino]-3-[2-methoxy-4-[[3-(2-methylimidazol-1-yl)propylamino]methyl]phenoxy]propan-2-ol has a molecular weight of 444.62 g/mol, XLogP of 3.38, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[cyclohexyl(methyl)amino]-3-[2-methoxy-4-[[3-(2-methylimidazol-1-yl)propylamino]methyl]phenoxy]propan-2-ol is sourced from PubChem (CID 45208785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).