1-(benzylcarbamoylamino)-2-methylcyclohexane-1-carboxylic acid

C16H22N2O3 — CID 16788652

IUPAC1-(benzylcarbamoylamino)-2-methylcyclohexane-1-carboxylic acid
SMILESCC1CCCCC1(NC(=O)NCc1ccccc1)C(=O)O
InChIInChI=1S/C16H22N2O3/c1-12-7-5-6-10-16(12,14(19)20)18-15(21)17-11-13-8-3-2-4-9-13/h2-4,8-9,12H,5-7,10-11H2,1H3,(H,19,20)(H2,17,18,21)
InChIKeySCNNNERGQTWKRJ-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.52
Rot. Bonds4

About 1-(benzylcarbamoylamino)-2-methylcyclohexane-1-carboxylic acid

1-(benzylcarbamoylamino)-2-methylcyclohexane-1-carboxylic acid (PubChem CID 16788652) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 1-(benzylcarbamoylamino)-2-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(benzylcarbamoylamino)-2-methylcyclohexane-1-carboxylic acid
PubChem CID16788652
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name1-(benzylcarbamoylamino)-2-methylcyclohexane-1-carboxylic acid
SMILESCC1CCCCC1(NC(=O)NCc1ccccc1)C(=O)O
InChIInChI=1S/C16H22N2O3/c1-12-7-5-6-10-16(12,14(19)20)18-15(21)17-11-13-8-3-2-4-9-13/h2-4,8-9,12H,5-7,10-11H2,1H3,(H,19,20)(H2,17,18,21)
InChIKeySCNNNERGQTWKRJ-UHFFFAOYSA-N
XLogP2.52
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-(benzylamino)-2-methylcyclopentane-1-carboxylic acid
CID 65045391
1-[[2-(2-chlorophenyl)acetyl]amino]-2-methylcyclohexane-1-carboxylic acid
CID 61294678
2-methyl-1-(3-methylbutylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 16786937
1-(benzylamino)-2-methylcyclopentane-1-carboxamide
CID 65045227
1-[(4-fluorophenyl)carbamoylamino]-2-methylcyclohexane-1-carboxylic acid
CID 61293031
2-methyl-1-(pyridin-3-ylmethylamino)cyclohexane-1-carboxylic acid
CID 114990010
1-acetamido-2-methylcyclohexane-1-carboxylic acid
CID 61292640
1-[(4-iodobenzoyl)amino]-2-methylcyclohexane-1-carboxylic acid
CID 61294307
1-[1-(aminomethyl)-4-methylcyclohexyl]-3-benzylurea
CID 107653310
1-benzyl-3-(2,2-dimethylcyclohexyl)urea
CID 103751631
1-benzyl-3-(1-cyano-4-methylcyclohexyl)urea
CID 107653431
1-(furan-2-ylmethylamino)-2-methylcyclohexane-1-carboxylic acid
CID 114990376

Frequently Asked Questions

What is the IUPAC name of 1-(benzylcarbamoylamino)-2-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-(benzylcarbamoylamino)-2-methylcyclohexane-1-carboxylic acid (CID 16788652) is 1-(benzylcarbamoylamino)-2-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(benzylcarbamoylamino)-2-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(benzylcarbamoylamino)-2-methylcyclohexane-1-carboxylic acid is CC1CCCCC1(NC(=O)NCc1ccccc1)C(=O)O.
What is the InChIKey of 1-(benzylcarbamoylamino)-2-methylcyclohexane-1-carboxylic acid?
The InChIKey is SCNNNERGQTWKRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-12-7-5-6-10-16(12,14(19)20)18-15(21)17-11-13-8-3-2-4-9-13/h2-4,8-9,12H,5-7,10-11H2,1H3,(H,19,20)(H2,17,18,21).
What are the key properties of 1-(benzylcarbamoylamino)-2-methylcyclohexane-1-carboxylic acid?
1-(benzylcarbamoylamino)-2-methylcyclohexane-1-carboxylic acid has a molecular weight of 290.36 g/mol, XLogP of 2.52, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzylcarbamoylamino)-2-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 16788652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).