[(4S)-4-(dibenzylamino)-2-methylcyclohexyl]carbamic acid

C22H28N2O2 — CID 89477255

IUPAC[(4S)-4-(dibenzylamino)-2-methylcyclohexyl]carbamic acid
SMILESCC1C[C@@H](N(Cc2ccccc2)Cc2ccccc2)CCC1NC(=O)O
InChIInChI=1S/C22H28N2O2/c1-17-14-20(12-13-21(17)23-22(25)26)24(15-18-8-4-2-5-9-18)16-19-10-6-3-7-11-19/h2-11,17,20-21,23H,12-16H2,1H3,(H,25,26)/t17?,20-,21?/m0/s1
InChIKeyNTFWQSKDKRLSMB-SGDIKTSBSA-N
MW352.48 g/mol
LogP4.51
Rot. Bonds6

About [(4S)-4-(dibenzylamino)-2-methylcyclohexyl]carbamic acid

[(4S)-4-(dibenzylamino)-2-methylcyclohexyl]carbamic acid (PubChem CID 89477255) has the molecular formula C22H28N2O2 and a molecular weight of 352.48 g/mol. Its IUPAC name is [(4S)-4-(dibenzylamino)-2-methylcyclohexyl]carbamic acid.

Molecular Properties

Compound Name[(4S)-4-(dibenzylamino)-2-methylcyclohexyl]carbamic acid
PubChem CID89477255
Molecular FormulaC22H28N2O2
Molecular Weight352.48 g/mol
Exact Mass352.22
IUPAC Name[(4S)-4-(dibenzylamino)-2-methylcyclohexyl]carbamic acid
SMILESCC1C[C@@H](N(Cc2ccccc2)Cc2ccccc2)CCC1NC(=O)O
InChIInChI=1S/C22H28N2O2/c1-17-14-20(12-13-21(17)23-22(25)26)24(15-18-8-4-2-5-9-18)16-19-10-6-3-7-11-19/h2-11,17,20-21,23H,12-16H2,1H3,(H,25,26)/t17?,20-,21?/m0/s1
InChIKeyNTFWQSKDKRLSMB-SGDIKTSBSA-N
XLogP4.51
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(dibenzylamino)cyclopentane-1-carboxylic acid
CID 67068353
[(1S,2S,4S)-4-(dibenzylamino)-4-[[(1R,2R,4R)-4-(dibenzylamino)-2-methylcyclohexyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylcyclohexyl]carbamic acid
CID 66955195
cis-(1R,3S)-N,N-dibenzyl-3-methylcyclopentan-1-amine
CID 89453072
3-(dibenzylamino)cyclohexane-1-carboxylic acid
CID 71024282
methyl (3R)-3-(dibenzylamino)cyclopentane-1-carboxylate;(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid
CID 159448743
1-benzyl-1-methyl-3-(2-methylcyclohexyl)urea
CID 51111526
(1R)-N,N-dibenzyl-3-methylcyclohexan-1-amine
CID 150583379
[(3R)-3-(dibenzylamino)cyclopentyl]methanol
CID 141255961
trans-(2R,4R)-4-(dibenzylamino)-2-methylcyclohexan-1-one
CID 66937152
4-(dibenzylamino)-2-methylcyclohexan-1-one
CID 77201422
2-[(1S,3S)-3-(dibenzylamino)cyclopentyl]propan-2-ol
CID 71227791
methyl (1R,2S,5S)-2-(dibenzylamino)-5-methylcyclopentane-1-carboxylate
CID 11256214

Frequently Asked Questions

What is the IUPAC name of [(4S)-4-(dibenzylamino)-2-methylcyclohexyl]carbamic acid?
The IUPAC name of [(4S)-4-(dibenzylamino)-2-methylcyclohexyl]carbamic acid (CID 89477255) is [(4S)-4-(dibenzylamino)-2-methylcyclohexyl]carbamic acid.
What is the SMILES notation for [(4S)-4-(dibenzylamino)-2-methylcyclohexyl]carbamic acid?
The canonical SMILES for [(4S)-4-(dibenzylamino)-2-methylcyclohexyl]carbamic acid is CC1C[C@@H](N(Cc2ccccc2)Cc2ccccc2)CCC1NC(=O)O.
What is the InChIKey of [(4S)-4-(dibenzylamino)-2-methylcyclohexyl]carbamic acid?
The InChIKey is NTFWQSKDKRLSMB-SGDIKTSBSA-N. The full InChI is InChI=1S/C22H28N2O2/c1-17-14-20(12-13-21(17)23-22(25)26)24(15-18-8-4-2-5-9-18)16-19-10-6-3-7-11-19/h2-11,17,20-21,23H,12-16H2,1H3,(H,25,26)/t17?,20-,21?/m0/s1.
What are the key properties of [(4S)-4-(dibenzylamino)-2-methylcyclohexyl]carbamic acid?
[(4S)-4-(dibenzylamino)-2-methylcyclohexyl]carbamic acid has a molecular weight of 352.48 g/mol, XLogP of 4.51, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-(dibenzylamino)-2-methylcyclohexyl]carbamic acid is sourced from PubChem (CID 89477255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).