[4-amino-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] benzoate

C23H30N2O3 — CID 156703364

IUPAC[4-amino-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] benzoate
SMILESCOc1cccc(C2(OC(=O)c3ccccc3)CCC(N)CC2CN(C)C)c1
InChIInChI=1S/C23H30N2O3/c1-25(2)16-19-14-20(24)12-13-23(19,18-10-7-11-21(15-18)27-3)28-22(26)17-8-5-4-6-9-17/h4-11,15,19-20H,12-14,16,24H2,1-3H3
InChIKeyIBJOSWKWCACJIA-UHFFFAOYSA-N
MW382.50 g/mol
LogP3.44
Rot. Bonds6

About [4-amino-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] benzoate

[4-amino-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] benzoate (PubChem CID 156703364) has the molecular formula C23H30N2O3 and a molecular weight of 382.50 g/mol. Its IUPAC name is [4-amino-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] benzoate.

Molecular Properties

Compound Name[4-amino-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] benzoate
PubChem CID156703364
Molecular FormulaC23H30N2O3
Molecular Weight382.50 g/mol
Exact Mass382.23
IUPAC Name[4-amino-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] benzoate
SMILESCOc1cccc(C2(OC(=O)c3ccccc3)CCC(N)CC2CN(C)C)c1
InChIInChI=1S/C23H30N2O3/c1-25(2)16-19-14-20(24)12-13-23(19,18-10-7-11-21(15-18)27-3)28-22(26)17-8-5-4-6-9-17/h4-11,15,19-20H,12-14,16,24H2,1-3H3
InChIKeyIBJOSWKWCACJIA-UHFFFAOYSA-N
XLogP3.44
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[(3-chlorophenyl)sulfonyl-methylamino]-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] benzoate
CID 167321815
[(1R,2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] 2-hydroxybenzoate
CID 54049196
[(1R,2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] acetate
CID 54047851
[(3S,4R)-3-[(dimethylamino)methyl]-4-(3-methoxyphenyl)oxan-4-yl] acetate
CID 15050160
[(1R,2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] decanoate
CID 68612471
[(1R,2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] 2-[4-(2-methylpropyl)phenyl]propanoate
CID 54199487
[2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] formate
CID 3056585
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
3-[(1R,2R)-1-[3-(4-chloro-2-hydroxybenzoyl)oxyphenyl]-2-[(dimethylamino)methyl]cyclohexyl]oxycarbonylbenzoic acid
CID 174800769
2-benzyl-6-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol
CID 22221697
[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl] 2-hydroxybenzoate
CID 69135770

Frequently Asked Questions

What is the IUPAC name of [4-amino-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] benzoate?
The IUPAC name of [4-amino-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] benzoate (CID 156703364) is [4-amino-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] benzoate.
What is the SMILES notation for [4-amino-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] benzoate?
The canonical SMILES for [4-amino-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] benzoate is COc1cccc(C2(OC(=O)c3ccccc3)CCC(N)CC2CN(C)C)c1.
What is the InChIKey of [4-amino-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] benzoate?
The InChIKey is IBJOSWKWCACJIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O3/c1-25(2)16-19-14-20(24)12-13-23(19,18-10-7-11-21(15-18)27-3)28-22(26)17-8-5-4-6-9-17/h4-11,15,19-20H,12-14,16,24H2,1-3H3.
What are the key properties of [4-amino-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] benzoate?
[4-amino-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] benzoate has a molecular weight of 382.50 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] benzoate is sourced from PubChem (CID 156703364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).