2-[(2,2-dimethylcyclohexyl)carbamoylamino]benzoic acid

C16H22N2O3 — CID 79870220

IUPAC2-[(2,2-dimethylcyclohexyl)carbamoylamino]benzoic acid
SMILESCC1(C)CCCCC1NC(=O)Nc1ccccc1C(=O)O
InChIInChI=1S/C16H22N2O3/c1-16(2)10-6-5-9-13(16)18-15(21)17-12-8-4-3-7-11(12)14(19)20/h3-4,7-8,13H,5-6,9-10H2,1-2H3,(H,19,20)(H2,17,18,21)
InChIKeyBFSBLYVUEMMIRK-UHFFFAOYSA-N
MW290.36 g/mol
LogP3.48
Rot. Bonds3

About 2-[(2,2-dimethylcyclohexyl)carbamoylamino]benzoic acid

2-[(2,2-dimethylcyclohexyl)carbamoylamino]benzoic acid (PubChem CID 79870220) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 2-[(2,2-dimethylcyclohexyl)carbamoylamino]benzoic acid.

Molecular Properties

Compound Name2-[(2,2-dimethylcyclohexyl)carbamoylamino]benzoic acid
PubChem CID79870220
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name2-[(2,2-dimethylcyclohexyl)carbamoylamino]benzoic acid
SMILESCC1(C)CCCCC1NC(=O)Nc1ccccc1C(=O)O
InChIInChI=1S/C16H22N2O3/c1-16(2)10-6-5-9-13(16)18-15(21)17-12-8-4-3-7-11(12)14(19)20/h3-4,7-8,13H,5-6,9-10H2,1-2H3,(H,19,20)(H2,17,18,21)
InChIKeyBFSBLYVUEMMIRK-UHFFFAOYSA-N
XLogP3.48
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-benzyl-3-(2,2-dimethylcyclohexyl)urea
CID 103751631
2-[(2,2-dimethyloxan-4-yl)carbamoylamino]benzoic acid
CID 83034494
2-[(3-methylcyclobutyl)carbamoylamino]benzoic acid
CID 113467363
2-[[2-(1,2,2-trimethylcyclohexyl)acetyl]amino]benzoic acid
CID 175270088
3-[(2,2-dimethylcyclohexyl)carbamoyl]benzoic acid
CID 79872227
2-(2-aminophenyl)-N-(2,2-dimethylcyclohexyl)acetamide
CID 79855624
2-[(1,1-dioxothian-3-yl)carbamoylamino]benzoic acid
CID 63923401
2-[(1,1-dioxothiolan-3-yl)carbamoylamino]benzoic acid
CID 61182882
2-(3-aminoprop-1-ynyl)-N-(2,2-dimethylcyclohexyl)benzamide
CID 79871842
2-[(2,2-dimethylcyclohexyl)amino]-N-phenylpropanamide
CID 79870022
1-(3-bromo-4-pyridinyl)-3-(2,2-dimethylcyclopentyl)urea
CID 136521847
1-(2-chlorophenyl)-3-[2-(hydroxymethyl)-2-methylcyclopentyl]urea
CID 111472645

Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-dimethylcyclohexyl)carbamoylamino]benzoic acid?
The IUPAC name of 2-[(2,2-dimethylcyclohexyl)carbamoylamino]benzoic acid (CID 79870220) is 2-[(2,2-dimethylcyclohexyl)carbamoylamino]benzoic acid.
What is the SMILES notation for 2-[(2,2-dimethylcyclohexyl)carbamoylamino]benzoic acid?
The canonical SMILES for 2-[(2,2-dimethylcyclohexyl)carbamoylamino]benzoic acid is CC1(C)CCCCC1NC(=O)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[(2,2-dimethylcyclohexyl)carbamoylamino]benzoic acid?
The InChIKey is BFSBLYVUEMMIRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-16(2)10-6-5-9-13(16)18-15(21)17-12-8-4-3-7-11(12)14(19)20/h3-4,7-8,13H,5-6,9-10H2,1-2H3,(H,19,20)(H2,17,18,21).
What are the key properties of 2-[(2,2-dimethylcyclohexyl)carbamoylamino]benzoic acid?
2-[(2,2-dimethylcyclohexyl)carbamoylamino]benzoic acid has a molecular weight of 290.36 g/mol, XLogP of 3.48, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-dimethylcyclohexyl)carbamoylamino]benzoic acid is sourced from PubChem (CID 79870220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).