[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl] 2-hydroxybenzoate

C23H29NO5 — CID 69135770

IUPAC[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl] 2-hydroxybenzoate
SMILESCOc1cccc(C2(O)CCC(OC(=O)c3ccccc3O)CC2CN(C)C)c1
InChIInChI=1S/C23H29NO5/c1-24(2)15-17-14-19(29-22(26)20-9-4-5-10-21(20)25)11-12-23(17,27)16-7-6-8-18(13-16)28-3/h4-10,13,17,19,25,27H,11-12,14-15H2,1-3H3
InChIKeyBNGFLIXCICRIGH-UHFFFAOYSA-N
MW399.49 g/mol
LogP3.18
Rot. Bonds6

About [3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl] 2-hydroxybenzoate

[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl] 2-hydroxybenzoate (PubChem CID 69135770) has the molecular formula C23H29NO5 and a molecular weight of 399.49 g/mol. Its IUPAC name is [3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl] 2-hydroxybenzoate.

Molecular Properties

Compound Name[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl] 2-hydroxybenzoate
PubChem CID69135770
Molecular FormulaC23H29NO5
Molecular Weight399.49 g/mol
Exact Mass399.20
IUPAC Name[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl] 2-hydroxybenzoate
SMILESCOc1cccc(C2(O)CCC(OC(=O)c3ccccc3O)CC2CN(C)C)c1
InChIInChI=1S/C23H29NO5/c1-24(2)15-17-14-19(29-22(26)20-9-4-5-10-21(20)25)11-12-23(17,27)16-7-6-8-18(13-16)28-3/h4-10,13,17,19,25,27H,11-12,14-15H2,1-3H3
InChIKeyBNGFLIXCICRIGH-UHFFFAOYSA-N
XLogP3.18
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl] 2-hydroxybenzoate 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

[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl] cyclopentanecarboxylate
CID 69135557
[3-[(1R,2R)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl] 2-hydroxybenzoate;hydrochloride
CID 76966629
[3-[(1R,2R)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl] 2-hydroxy-4-methoxybenzoate
CID 10294357
[(1R,2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] 2-hydroxybenzoate
CID 54049196
cis-(1S,2S)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;hydrochloride
CID 10017651
4-benzylsulfonyl-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;hydrochloride
CID 156703355
3-[(1R,2S,4S)-2-[(dimethylamino)methyl]-1-hydroxy-4-phenylmethoxycyclohexyl]phenol
CID 124603005
[4-hydroxy-4-(6-methoxynaphthalen-2-yl)-3-[(4-methylpiperazin-1-yl)methyl]cyclohexyl] 2-methylbenzoate
CID 69134607
trans-(3R,4S)-3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexan-1-one
CID 54519657
2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)-4-[(4-methylphenyl)methyl]cyclohexan-1-ol;hydrochloride
CID 18980478
(3S,4R)-3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidine-1-carboxylic acid
CID 175115772
trans-(3R,4S)-4-[(dimethylamino)methyl]-3-hydroxy-3-(3-methoxyphenyl)cyclohexan-1-one
CID 67309947

Frequently Asked Questions

What is the IUPAC name of [3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl] 2-hydroxybenzoate?
The IUPAC name of [3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl] 2-hydroxybenzoate (CID 69135770) is [3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl] 2-hydroxybenzoate.
What is the SMILES notation for [3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl] 2-hydroxybenzoate?
The canonical SMILES for [3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl] 2-hydroxybenzoate is COc1cccc(C2(O)CCC(OC(=O)c3ccccc3O)CC2CN(C)C)c1.
What is the InChIKey of [3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl] 2-hydroxybenzoate?
The InChIKey is BNGFLIXCICRIGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO5/c1-24(2)15-17-14-19(29-22(26)20-9-4-5-10-21(20)25)11-12-23(17,27)16-7-6-8-18(13-16)28-3/h4-10,13,17,19,25,27H,11-12,14-15H2,1-3H3.
What are the key properties of [3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl] 2-hydroxybenzoate?
[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl] 2-hydroxybenzoate has a molecular weight of 399.49 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl] 2-hydroxybenzoate is sourced from PubChem (CID 69135770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).