3-[[cyclopropyl(3-methylbutyl)carbamoyl]amino]benzoic acid

C16H22N2O3 — CID 78973685

IUPAC3-[[cyclopropyl(3-methylbutyl)carbamoyl]amino]benzoic acid
SMILESCC(C)CCN(C(=O)Nc1cccc(C(=O)O)c1)C1CC1
InChIInChI=1S/C16H22N2O3/c1-11(2)8-9-18(14-6-7-14)16(21)17-13-5-3-4-12(10-13)15(19)20/h3-5,10-11,14H,6-9H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyPGFKBGPSDKFRDC-UHFFFAOYSA-N
MW290.36 g/mol
LogP3.43
Rot. Bonds6

About 3-[[cyclopropyl(3-methylbutyl)carbamoyl]amino]benzoic acid

3-[[cyclopropyl(3-methylbutyl)carbamoyl]amino]benzoic acid (PubChem CID 78973685) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 3-[[cyclopropyl(3-methylbutyl)carbamoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[cyclopropyl(3-methylbutyl)carbamoyl]amino]benzoic acid
PubChem CID78973685
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name3-[[cyclopropyl(3-methylbutyl)carbamoyl]amino]benzoic acid
SMILESCC(C)CCN(C(=O)Nc1cccc(C(=O)O)c1)C1CC1
InChIInChI=1S/C16H22N2O3/c1-11(2)8-9-18(14-6-7-14)16(21)17-13-5-3-4-12(10-13)15(19)20/h3-5,10-11,14H,6-9H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyPGFKBGPSDKFRDC-UHFFFAOYSA-N
XLogP3.43
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-acetylphenyl)-1-cyclopropyl-1-(2-hydroxyethyl)urea
CID 60765143
3-[[3-[bis(2-methylpropyl)amino]azetidine-1-carbonyl]amino]benzoic acid
CID 69056634
3-(3-acetylphenyl)-1-cyclobutyl-1-(2-hydroxyethyl)urea
CID 102675463
3-[cyclopropyl(2-methylpropyl)carbamoyl]benzoic acid
CID 55001659
N-(3-aminophenyl)-2-[cyclopropyl(3-methylbutyl)amino]propanamide
CID 78973756
3-(5-methylhexan-2-ylcarbamoylamino)benzoic acid
CID 63925725
4-[(4-ethylphenyl)carbamoyl-(3-methylbutyl)amino]piperidine-1-carboxylic acid
CID 4095855
3-[[butan-2-yl(ethyl)carbamoyl]amino]benzoic acid
CID 61192789
1-benzyl-1-[1-(3-methylbutyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 126696222
4-[3,3-diphenylpropyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]piperidine-1-carboxylic acid
CID 69321680
2-[(3-bromophenyl)carbamoyl-cyclopropylamino]acetic acid
CID 54978714
1-cyclopropyl-1-(cyclopropylmethyl)-3-[3-(1-hydroxyethyl)phenyl]urea
CID 64521431

Frequently Asked Questions

What is the IUPAC name of 3-[[cyclopropyl(3-methylbutyl)carbamoyl]amino]benzoic acid?
The IUPAC name of 3-[[cyclopropyl(3-methylbutyl)carbamoyl]amino]benzoic acid (CID 78973685) is 3-[[cyclopropyl(3-methylbutyl)carbamoyl]amino]benzoic acid.
What is the SMILES notation for 3-[[cyclopropyl(3-methylbutyl)carbamoyl]amino]benzoic acid?
The canonical SMILES for 3-[[cyclopropyl(3-methylbutyl)carbamoyl]amino]benzoic acid is CC(C)CCN(C(=O)Nc1cccc(C(=O)O)c1)C1CC1.
What is the InChIKey of 3-[[cyclopropyl(3-methylbutyl)carbamoyl]amino]benzoic acid?
The InChIKey is PGFKBGPSDKFRDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-11(2)8-9-18(14-6-7-14)16(21)17-13-5-3-4-12(10-13)15(19)20/h3-5,10-11,14H,6-9H2,1-2H3,(H,17,21)(H,19,20).
What are the key properties of 3-[[cyclopropyl(3-methylbutyl)carbamoyl]amino]benzoic acid?
3-[[cyclopropyl(3-methylbutyl)carbamoyl]amino]benzoic acid has a molecular weight of 290.36 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[cyclopropyl(3-methylbutyl)carbamoyl]amino]benzoic acid is sourced from PubChem (CID 78973685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).