[3-[[(3S,4S)-4-[(dimethylamino)methyl]-3-(3-methoxyphenyl)cyclohexylidene]methyl]phenyl]methanol

C24H31NO2 — CID 91213818

IUPAC[3-[[(3S,4S)-4-[(dimethylamino)methyl]-3-(3-methoxyphenyl)cyclohexylidene]methyl]phenyl]methanol
SMILESCOc1cccc([C@H]2CC(=Cc3cccc(CO)c3)CC[C@@H]2CN(C)C)c1
InChIInChI=1S/C24H31NO2/c1-25(2)16-22-11-10-19(12-18-6-4-7-20(13-18)17-26)14-24(22)21-8-5-9-23(15-21)27-3/h4-9,12-13,15,22,24,26H,10-11,14,16-17H2,1-3H3/t22-,24-/m1/s1
InChIKeyCKLXGNSJQIFWCX-ISKFKSNPSA-N
MW365.52 g/mol
LogP4.72
Rot. Bonds6

About [3-[[(3S,4S)-4-[(dimethylamino)methyl]-3-(3-methoxyphenyl)cyclohexylidene]methyl]phenyl]methanol

[3-[[(3S,4S)-4-[(dimethylamino)methyl]-3-(3-methoxyphenyl)cyclohexylidene]methyl]phenyl]methanol (PubChem CID 91213818) has the molecular formula C24H31NO2 and a molecular weight of 365.52 g/mol. Its IUPAC name is [3-[[(3S,4S)-4-[(dimethylamino)methyl]-3-(3-methoxyphenyl)cyclohexylidene]methyl]phenyl]methanol.

Molecular Properties

Compound Name[3-[[(3S,4S)-4-[(dimethylamino)methyl]-3-(3-methoxyphenyl)cyclohexylidene]methyl]phenyl]methanol
PubChem CID91213818
Molecular FormulaC24H31NO2
Molecular Weight365.52 g/mol
Exact Mass365.24
IUPAC Name[3-[[(3S,4S)-4-[(dimethylamino)methyl]-3-(3-methoxyphenyl)cyclohexylidene]methyl]phenyl]methanol
SMILESCOc1cccc([C@H]2CC(=Cc3cccc(CO)c3)CC[C@@H]2CN(C)C)c1
InChIInChI=1S/C24H31NO2/c1-25(2)16-22-11-10-19(12-18-6-4-7-20(13-18)17-26)14-24(22)21-8-5-9-23(15-21)27-3/h4-9,12-13,15,22,24,26H,10-11,14,16-17H2,1-3H3/t22-,24-/m1/s1
InChIKeyCKLXGNSJQIFWCX-ISKFKSNPSA-N
XLogP4.72
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.52
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [3-[[(3S,4S)-4-[(dimethylamino)methyl]-3-(3-methoxyphenyl)cyclohexylidene]methyl]phenyl]methanol with MolForge

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Related Compounds

3-[[(3R,4R)-4-[(dimethylamino)methyl]-3-(3-methoxyphenyl)cyclohexylidene]methyl]-N,N-diethylbenzamide
CID 70140709
cis-(3R,4R)-4-[(dimethylamino)methyl]-3-(3-methoxyphenyl)cyclohexan-1-one
CID 142655738
methyl 3-[(E)-[(3R,4S)-4-[(dimethylamino)methyl]-3-(3-hydroxyphenyl)cyclohexylidene]methyl]benzoate
CID 131724278
1-[(1S,2R)-2-(3-methoxyphenyl)cyclohexyl]-N,N-dimethylmethanamine;hydrochloride
CID 22883942
(4E)-4-benzylidene-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;hydrochloride
CID 18980455
4-[(dimethylamino)methyl]-3-(3-methoxyphenyl)-2-methylcyclohexan-1-one
CID 139958715
(3-methoxyphenyl)(113C)methanol
CID 11593446
1-benzyl-2-[(dimethylamino)methyl]-6-[(3-methoxyphenyl)methylidene]cyclohexan-1-ol
CID 69340257
(5E)-2-[(dimethylamino)methyl]-5-[(3-methoxyphenyl)methylidene]-1-(2-phenylethyl)cyclopentan-1-ol
CID 22642957
(5E)-2-[(dimethylamino)methyl]-1-[(3-fluorophenyl)methyl]-5-[(3-methoxyphenyl)methylidene]cyclopentan-1-ol
CID 22642597
(5Z)-2-[(dimethylamino)methyl]-5-[(3-methoxyphenyl)methylidene]cyclopentan-1-one;hydrochloride
CID 6516823
methyl 3-[[(3R,4S)-4-[(dimethylamino)methyl]-3-hydroxy-3-(3-methoxyphenyl)cyclohexylidene]methyl]benzoate
CID 91003674

Frequently Asked Questions

What is the IUPAC name of [3-[[(3S,4S)-4-[(dimethylamino)methyl]-3-(3-methoxyphenyl)cyclohexylidene]methyl]phenyl]methanol?
The IUPAC name of [3-[[(3S,4S)-4-[(dimethylamino)methyl]-3-(3-methoxyphenyl)cyclohexylidene]methyl]phenyl]methanol (CID 91213818) is [3-[[(3S,4S)-4-[(dimethylamino)methyl]-3-(3-methoxyphenyl)cyclohexylidene]methyl]phenyl]methanol.
What is the SMILES notation for [3-[[(3S,4S)-4-[(dimethylamino)methyl]-3-(3-methoxyphenyl)cyclohexylidene]methyl]phenyl]methanol?
The canonical SMILES for [3-[[(3S,4S)-4-[(dimethylamino)methyl]-3-(3-methoxyphenyl)cyclohexylidene]methyl]phenyl]methanol is COc1cccc([C@H]2CC(=Cc3cccc(CO)c3)CC[C@@H]2CN(C)C)c1.
What is the InChIKey of [3-[[(3S,4S)-4-[(dimethylamino)methyl]-3-(3-methoxyphenyl)cyclohexylidene]methyl]phenyl]methanol?
The InChIKey is CKLXGNSJQIFWCX-ISKFKSNPSA-N. The full InChI is InChI=1S/C24H31NO2/c1-25(2)16-22-11-10-19(12-18-6-4-7-20(13-18)17-26)14-24(22)21-8-5-9-23(15-21)27-3/h4-9,12-13,15,22,24,26H,10-11,14,16-17H2,1-3H3/t22-,24-/m1/s1.
What are the key properties of [3-[[(3S,4S)-4-[(dimethylamino)methyl]-3-(3-methoxyphenyl)cyclohexylidene]methyl]phenyl]methanol?
[3-[[(3S,4S)-4-[(dimethylamino)methyl]-3-(3-methoxyphenyl)cyclohexylidene]methyl]phenyl]methanol has a molecular weight of 365.52 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(3S,4S)-4-[(dimethylamino)methyl]-3-(3-methoxyphenyl)cyclohexylidene]methyl]phenyl]methanol is sourced from PubChem (CID 91213818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).