4-(dibenzylamino)-1-methylcyclohexane-1-carboxylic acid

C22H27NO2 — CID 171314831

IUPAC4-(dibenzylamino)-1-methylcyclohexane-1-carboxylic acid
SMILESCC1(C(=O)O)CCC(N(Cc2ccccc2)Cc2ccccc2)CC1
InChIInChI=1S/C22H27NO2/c1-22(21(24)25)14-12-20(13-15-22)23(16-18-8-4-2-5-9-18)17-19-10-6-3-7-11-19/h2-11,20H,12-17H2,1H3,(H,24,25)
InChIKeySPZGNNHRPCWDJG-UHFFFAOYSA-N
MW337.46 g/mol
LogP4.72
Rot. Bonds6

About 4-(dibenzylamino)-1-methylcyclohexane-1-carboxylic acid

4-(dibenzylamino)-1-methylcyclohexane-1-carboxylic acid (PubChem CID 171314831) has the molecular formula C22H27NO2 and a molecular weight of 337.46 g/mol. Its IUPAC name is 4-(dibenzylamino)-1-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(dibenzylamino)-1-methylcyclohexane-1-carboxylic acid
PubChem CID171314831
Molecular FormulaC22H27NO2
Molecular Weight337.46 g/mol
Exact Mass337.20
IUPAC Name4-(dibenzylamino)-1-methylcyclohexane-1-carboxylic acid
SMILESCC1(C(=O)O)CCC(N(Cc2ccccc2)Cc2ccccc2)CC1
InChIInChI=1S/C22H27NO2/c1-22(21(24)25)14-12-20(13-15-22)23(16-18-8-4-2-5-9-18)17-19-10-6-3-7-11-19/h2-11,20H,12-17H2,1H3,(H,24,25)
InChIKeySPZGNNHRPCWDJG-UHFFFAOYSA-N
XLogP4.72
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-(dibenzylamino)-1-methylcyclopentyl]propan-1-one
CID 174737781
ethyl 4-(dibenzylamino)-1-methylcyclohexane-1-carboxylate
CID 171314830
ethyl 3-(dibenzylamino)-1-methylcyclopentane-1-carboxylate
CID 171699728
N,N-dibenzyl-3-bromo-3-methylcyclopentan-1-amine
CID 175131150
N,N-dibenzylcyclobutanamine
CID 70822586
4-amino-1-[4-(dibenzylamino)-1-hydroxycyclohexyl]cyclohexan-1-ol
CID 175052692
4-[(benzylamino)methyl]-1-methylcyclohexane-1-carboxylic acid
CID 90015837
trans-(1R,2S)-2-(dibenzylamino)-1-methylcyclobutan-1-ol
CID 137450440
(2S,5R)-5-(dibenzylamino)-2-methyloxane-2-carboxylic acid;methyl (2S,5R)-5-(dibenzylamino)oxane-2-carboxylate
CID 131735705
(R)-cyclopropyl-[4-(dibenzylamino)cyclohexyl]methanol
CID 59401599
N,N-dibenzyl-4-(2-methoxypropoxy)-4-methylcyclohexan-1-amine
CID 167064406
3-(dibenzylamino)cyclopentane-1-carboxylic acid
CID 67068353

Frequently Asked Questions

What is the IUPAC name of 4-(dibenzylamino)-1-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 4-(dibenzylamino)-1-methylcyclohexane-1-carboxylic acid (CID 171314831) is 4-(dibenzylamino)-1-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(dibenzylamino)-1-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(dibenzylamino)-1-methylcyclohexane-1-carboxylic acid is CC1(C(=O)O)CCC(N(Cc2ccccc2)Cc2ccccc2)CC1.
What is the InChIKey of 4-(dibenzylamino)-1-methylcyclohexane-1-carboxylic acid?
The InChIKey is SPZGNNHRPCWDJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO2/c1-22(21(24)25)14-12-20(13-15-22)23(16-18-8-4-2-5-9-18)17-19-10-6-3-7-11-19/h2-11,20H,12-17H2,1H3,(H,24,25).
What are the key properties of 4-(dibenzylamino)-1-methylcyclohexane-1-carboxylic acid?
4-(dibenzylamino)-1-methylcyclohexane-1-carboxylic acid has a molecular weight of 337.46 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dibenzylamino)-1-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 171314831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).