[(1R,2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] 2-hydroxybenzoate

C23H29NO4 — CID 54049196

IUPAC[(1R,2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] 2-hydroxybenzoate
SMILESCOc1cccc([C@@]2(OC(=O)c3ccccc3O)CCCC[C@@H]2CN(C)C)c1
InChIInChI=1S/C23H29NO4/c1-24(2)16-18-9-6-7-14-23(18,17-10-8-11-19(15-17)27-3)28-22(26)20-12-4-5-13-21(20)25/h4-5,8,10-13,15,18,25H,6-7,9,14,16H2,1-3H3/t18-,23+/m1/s1
InChIKeyLRRRJMPUROOGGT-JPYJTQIMSA-N
MW383.49 g/mol
LogP4.20
Rot. Bonds6

About [(1R,2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] 2-hydroxybenzoate

[(1R,2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] 2-hydroxybenzoate (PubChem CID 54049196) has the molecular formula C23H29NO4 and a molecular weight of 383.49 g/mol. Its IUPAC name is [(1R,2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] 2-hydroxybenzoate.

Molecular Properties

Compound Name[(1R,2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] 2-hydroxybenzoate
PubChem CID54049196
Molecular FormulaC23H29NO4
Molecular Weight383.49 g/mol
Exact Mass383.21
IUPAC Name[(1R,2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] 2-hydroxybenzoate
SMILESCOc1cccc([C@@]2(OC(=O)c3ccccc3O)CCCC[C@@H]2CN(C)C)c1
InChIInChI=1S/C23H29NO4/c1-24(2)16-18-9-6-7-14-23(18,17-10-8-11-19(15-17)27-3)28-22(26)20-12-4-5-13-21(20)25/h4-5,8,10-13,15,18,25H,6-7,9,14,16H2,1-3H3/t18-,23+/m1/s1
InChIKeyLRRRJMPUROOGGT-JPYJTQIMSA-N
XLogP4.20
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1R,2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] 2-hydroxybenzoate with MolForge

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Related Compounds

[(1R,2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] acetate
CID 54047851
[3-[(1R,2R)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl] 2-hydroxybenzoate;hydrochloride
CID 76966629
[2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] formate
CID 3056585
[(1R,2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] decanoate
CID 68612471
[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-[4-(2-methylpropyl)phenyl]propanoate
CID 54199487
[4-amino-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] benzoate
CID 156703364
3-[(1R,2R)-1-[3-(4-chloro-2-hydroxybenzoyl)oxyphenyl]-2-[(dimethylamino)methyl]cyclohexyl]oxycarbonylbenzoic acid
CID 174800769
[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl] 2-hydroxybenzoate
CID 69135770
cis-(1S,2S)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;hydrochloride
CID 10017651
trans-(1S,3R)-3-[(dimethylamino)methyl]-1-(3-methoxyphenyl)-2,2-dimethylcycloheptan-1-ol
CID 163525508
[(3S,4R)-3-[(dimethylamino)methyl]-4-(3-methoxyphenyl)oxan-4-yl] acetate
CID 15050160

Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] 2-hydroxybenzoate?
The IUPAC name of [(1R,2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] 2-hydroxybenzoate (CID 54049196) is [(1R,2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] 2-hydroxybenzoate.
What is the SMILES notation for [(1R,2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] 2-hydroxybenzoate?
The canonical SMILES for [(1R,2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] 2-hydroxybenzoate is COc1cccc([C@@]2(OC(=O)c3ccccc3O)CCCC[C@@H]2CN(C)C)c1.
What is the InChIKey of [(1R,2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] 2-hydroxybenzoate?
The InChIKey is LRRRJMPUROOGGT-JPYJTQIMSA-N. The full InChI is InChI=1S/C23H29NO4/c1-24(2)16-18-9-6-7-14-23(18,17-10-8-11-19(15-17)27-3)28-22(26)20-12-4-5-13-21(20)25/h4-5,8,10-13,15,18,25H,6-7,9,14,16H2,1-3H3/t18-,23+/m1/s1.
What are the key properties of [(1R,2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] 2-hydroxybenzoate?
[(1R,2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] 2-hydroxybenzoate has a molecular weight of 383.49 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] 2-hydroxybenzoate is sourced from PubChem (CID 54049196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).