4-[[[2-[(2R)-3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy]phenyl]methylamino]methyl]hepta-1,6-dien-4-ol

C25H40N2O3 — CID 42355676

IUPAC4-[[[2-[(2R)-3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy]phenyl]methylamino]methyl]hepta-1,6-dien-4-ol
SMILESC=CCC(O)(CC=C)CNCc1ccccc1OC[C@H](O)CN(C)C1CCCCC1
InChIInChI=1S/C25H40N2O3/c1-4-15-25(29,16-5-2)20-26-17-21-11-9-10-14-24(21)30-19-23(28)18-27(3)22-12-7-6-8-13-22/h4-5,9-11,14,22-23,26,28-29H,1-2,6-8,12-13,15-20H2,3H3/t23-/m1/s1
InChIKeyKSTNGLZDSDDAAK-HSZRJFAPSA-N
MW416.61 g/mol
LogP3.66
Rot. Bonds14

About 4-[[[2-[(2R)-3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy]phenyl]methylamino]methyl]hepta-1,6-dien-4-ol

4-[[[2-[(2R)-3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy]phenyl]methylamino]methyl]hepta-1,6-dien-4-ol (PubChem CID 42355676) has the molecular formula C25H40N2O3 and a molecular weight of 416.61 g/mol. Its IUPAC name is 4-[[[2-[(2R)-3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy]phenyl]methylamino]methyl]hepta-1,6-dien-4-ol.

Molecular Properties

Compound Name4-[[[2-[(2R)-3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy]phenyl]methylamino]methyl]hepta-1,6-dien-4-ol
PubChem CID42355676
Molecular FormulaC25H40N2O3
Molecular Weight416.61 g/mol
Exact Mass416.30
IUPAC Name4-[[[2-[(2R)-3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy]phenyl]methylamino]methyl]hepta-1,6-dien-4-ol
SMILESC=CCC(O)(CC=C)CNCc1ccccc1OC[C@H](O)CN(C)C1CCCCC1
InChIInChI=1S/C25H40N2O3/c1-4-15-25(29,16-5-2)20-26-17-21-11-9-10-14-24(21)30-19-23(28)18-27(3)22-12-7-6-8-13-22/h4-5,9-11,14,22-23,26,28-29H,1-2,6-8,12-13,15-20H2,3H3/t23-/m1/s1
InChIKeyKSTNGLZDSDDAAK-HSZRJFAPSA-N
XLogP3.66
TPSA64.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.61
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[[[2-[(2R)-3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy]phenyl]methylamino]methyl]hepta-1,6-dien-4-ol with MolForge

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Related Compounds

4-[[[4-[(2S)-3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy]-3-methoxyphenyl]methylamino]methyl]hepta-1,6-dien-4-ol
CID 42566976
1-[cyclohexyl(methyl)amino]-3-[2-[(2-piperidin-1-ylethylamino)methyl]phenoxy]propan-2-ol
CID 45169097
1-(dicyclohexylamino)-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 22330841
(2S)-1-[cyclohexyl(methyl)amino]-3-[2-[[prop-2-enyl(prop-2-ynyl)amino]methyl]phenoxy]propan-2-ol
CID 42362650
1-[cyclohexyl(methyl)amino]-3-[2-[(quinolin-6-ylmethylamino)methyl]phenoxy]propan-2-ol
CID 45179199
1-[cyclohexyl(methyl)amino]-3-[2-[(4-methylpiperidin-1-yl)methyl]phenoxy]propan-2-ol
CID 45200049
1-[cyclohexyl(methyl)amino]-3-[2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethylamino]methyl]phenoxy]propan-2-ol
CID 45221908
1-[cyclohexyl(methyl)amino]-3-(2-fluorophenoxy)propan-2-ol chloride
CID 53350472
1-[cyclohexyl(methyl)amino]-3-(2-propan-2-ylphenoxy)propan-2-ol chloride
CID 46863798
1-[cyclohexyl(methyl)amino]-3-[2-[[methyl(1,3-thiazol-2-ylmethyl)amino]methyl]phenoxy]propan-2-ol
CID 45210215
1-[[2-[(2R)-3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy]phenyl]methyl]-4-methylpiperidine-4-carbonitrile
CID 97284771
(2S)-1-[cyclohexyl(methyl)amino]-3-[3-[[[2-(trifluoromethyl)phenyl]methylamino]methyl]phenoxy]propan-2-ol
CID 26322303

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-[(2R)-3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy]phenyl]methylamino]methyl]hepta-1,6-dien-4-ol?
The IUPAC name of 4-[[[2-[(2R)-3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy]phenyl]methylamino]methyl]hepta-1,6-dien-4-ol (CID 42355676) is 4-[[[2-[(2R)-3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy]phenyl]methylamino]methyl]hepta-1,6-dien-4-ol.
What is the SMILES notation for 4-[[[2-[(2R)-3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy]phenyl]methylamino]methyl]hepta-1,6-dien-4-ol?
The canonical SMILES for 4-[[[2-[(2R)-3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy]phenyl]methylamino]methyl]hepta-1,6-dien-4-ol is C=CCC(O)(CC=C)CNCc1ccccc1OC[C@H](O)CN(C)C1CCCCC1.
What is the InChIKey of 4-[[[2-[(2R)-3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy]phenyl]methylamino]methyl]hepta-1,6-dien-4-ol?
The InChIKey is KSTNGLZDSDDAAK-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H40N2O3/c1-4-15-25(29,16-5-2)20-26-17-21-11-9-10-14-24(21)30-19-23(28)18-27(3)22-12-7-6-8-13-22/h4-5,9-11,14,22-23,26,28-29H,1-2,6-8,12-13,15-20H2,3H3/t23-/m1/s1.
What are the key properties of 4-[[[2-[(2R)-3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy]phenyl]methylamino]methyl]hepta-1,6-dien-4-ol?
4-[[[2-[(2R)-3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy]phenyl]methylamino]methyl]hepta-1,6-dien-4-ol has a molecular weight of 416.61 g/mol, XLogP of 3.66, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-[(2R)-3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy]phenyl]methylamino]methyl]hepta-1,6-dien-4-ol is sourced from PubChem (CID 42355676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).