3-(dibenzylamino)cyclohexane-1-carboxylic acid

C21H25NO2 — CID 71024282

IUPAC3-(dibenzylamino)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCC(N(Cc2ccccc2)Cc2ccccc2)C1
InChIInChI=1S/C21H25NO2/c23-21(24)19-12-7-13-20(14-19)22(15-17-8-3-1-4-9-17)16-18-10-5-2-6-11-18/h1-6,8-11,19-20H,7,12-16H2,(H,23,24)
InChIKeyINOJLJMIRHETAK-UHFFFAOYSA-N
MW323.44 g/mol
LogP4.33
Rot. Bonds6

About 3-(dibenzylamino)cyclohexane-1-carboxylic acid

3-(dibenzylamino)cyclohexane-1-carboxylic acid (PubChem CID 71024282) has the molecular formula C21H25NO2 and a molecular weight of 323.44 g/mol. Its IUPAC name is 3-(dibenzylamino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-(dibenzylamino)cyclohexane-1-carboxylic acid
PubChem CID71024282
Molecular FormulaC21H25NO2
Molecular Weight323.44 g/mol
Exact Mass323.19
IUPAC Name3-(dibenzylamino)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCC(N(Cc2ccccc2)Cc2ccccc2)C1
InChIInChI=1S/C21H25NO2/c23-21(24)19-12-7-13-20(14-19)22(15-17-8-3-1-4-9-17)16-18-10-5-2-6-11-18/h1-6,8-11,19-20H,7,12-16H2,(H,23,24)
InChIKeyINOJLJMIRHETAK-UHFFFAOYSA-N
XLogP4.33
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(dibenzylamino)cyclopentane-1-carboxylic acid
CID 67068353
N,N-dibenzylcyclobutanamine
CID 70822586
(1R)-N,N-dibenzyl-3-methylcyclohexan-1-amine
CID 150583379
3-[benzyl(methyl)amino]cyclobutane-1-carboxylic acid
CID 117038263
cis-(1R,3S)-N,N-dibenzyl-3-methylcyclopentan-1-amine
CID 89453072
methyl (3R)-3-(dibenzylamino)cyclopentane-1-carboxylate;(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid
CID 159448743
[(4S)-4-(dibenzylamino)-2-methylcyclohexyl]carbamic acid
CID 89477255
[(3R)-3-(dibenzylamino)cyclopentyl]methanol
CID 141255961
3-[benzyl(cyclohexyl)amino]propanoic acid
CID 82327522
4-(dibenzylamino)-2-methylcyclohexan-1-one
CID 77201422
trans-(2R,4R)-4-(dibenzylamino)-2-methylcyclohexan-1-one
CID 66937152
trans-(1S,3S)-3-phenylmethoxycarbonylcyclohexane-1-carboxylic acid
CID 68554309

Frequently Asked Questions

What is the IUPAC name of 3-(dibenzylamino)cyclohexane-1-carboxylic acid?
The IUPAC name of 3-(dibenzylamino)cyclohexane-1-carboxylic acid (CID 71024282) is 3-(dibenzylamino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-(dibenzylamino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-(dibenzylamino)cyclohexane-1-carboxylic acid is O=C(O)C1CCCC(N(Cc2ccccc2)Cc2ccccc2)C1.
What is the InChIKey of 3-(dibenzylamino)cyclohexane-1-carboxylic acid?
The InChIKey is INOJLJMIRHETAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO2/c23-21(24)19-12-7-13-20(14-19)22(15-17-8-3-1-4-9-17)16-18-10-5-2-6-11-18/h1-6,8-11,19-20H,7,12-16H2,(H,23,24).
What are the key properties of 3-(dibenzylamino)cyclohexane-1-carboxylic acid?
3-(dibenzylamino)cyclohexane-1-carboxylic acid has a molecular weight of 323.44 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dibenzylamino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 71024282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).