2-(benzylcarbamoylamino)-3-methylbenzoic acid

C16H16N2O3 — CID 61182875

IUPAC2-(benzylcarbamoylamino)-3-methylbenzoic acid
SMILESCc1cccc(C(=O)O)c1NC(=O)NCc1ccccc1
InChIInChI=1S/C16H16N2O3/c1-11-6-5-9-13(15(19)20)14(11)18-16(21)17-10-12-7-3-2-4-8-12/h2-9H,10H2,1H3,(H,19,20)(H2,17,18,21)
InChIKeyQFWPUMDZJLYFFJ-UHFFFAOYSA-N
MW284.31 g/mol
LogP3.01
Rot. Bonds4

About 2-(benzylcarbamoylamino)-3-methylbenzoic acid

2-(benzylcarbamoylamino)-3-methylbenzoic acid (PubChem CID 61182875) has the molecular formula C16H16N2O3 and a molecular weight of 284.31 g/mol. Its IUPAC name is 2-(benzylcarbamoylamino)-3-methylbenzoic acid.

Molecular Properties

Compound Name2-(benzylcarbamoylamino)-3-methylbenzoic acid
PubChem CID61182875
Molecular FormulaC16H16N2O3
Molecular Weight284.31 g/mol
Exact Mass284.12
IUPAC Name2-(benzylcarbamoylamino)-3-methylbenzoic acid
SMILESCc1cccc(C(=O)O)c1NC(=O)NCc1ccccc1
InChIInChI=1S/C16H16N2O3/c1-11-6-5-9-13(15(19)20)14(11)18-16(21)17-10-12-7-3-2-4-8-12/h2-9H,10H2,1H3,(H,19,20)(H2,17,18,21)
InChIKeyQFWPUMDZJLYFFJ-UHFFFAOYSA-N
XLogP3.01
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-benzyl-3-(2,6-dimethylphenyl)urea
CID 2823182
3-methyl-2-(4-phenylbutylcarbamoylamino)benzoic acid
CID 70351149
3-methyl-2-(5-phenylpentylcarbamoylamino)benzoic acid
CID 70351089
3-methyl-2-(propylcarbamoylamino)benzoic acid
CID 28785842
3-methyl-2-(1,2-oxazol-3-ylmethylcarbamoylamino)benzoic acid
CID 81177115
2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-3-methylbenzoic acid
CID 61198378
2-(2,2-dimethylbutylcarbamoylamino)-3-methylbenzoic acid
CID 103463175
3-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]benzoic acid
CID 62119063
2-[(5-amino-5-oxopentyl)carbamoylamino]-3-methylbenzoic acid
CID 106238863
3-(benzylcarbamoylamino)-2-hydroxybenzoic acid
CID 104833448
3-ethyl-2-(pyridin-4-ylmethylcarbamoylamino)benzoic acid
CID 135222661
1-benzyl-3-(2,6-dimethoxyphenyl)urea
CID 108867833

Frequently Asked Questions

What is the IUPAC name of 2-(benzylcarbamoylamino)-3-methylbenzoic acid?
The IUPAC name of 2-(benzylcarbamoylamino)-3-methylbenzoic acid (CID 61182875) is 2-(benzylcarbamoylamino)-3-methylbenzoic acid.
What is the SMILES notation for 2-(benzylcarbamoylamino)-3-methylbenzoic acid?
The canonical SMILES for 2-(benzylcarbamoylamino)-3-methylbenzoic acid is Cc1cccc(C(=O)O)c1NC(=O)NCc1ccccc1.
What is the InChIKey of 2-(benzylcarbamoylamino)-3-methylbenzoic acid?
The InChIKey is QFWPUMDZJLYFFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3/c1-11-6-5-9-13(15(19)20)14(11)18-16(21)17-10-12-7-3-2-4-8-12/h2-9H,10H2,1H3,(H,19,20)(H2,17,18,21).
What are the key properties of 2-(benzylcarbamoylamino)-3-methylbenzoic acid?
2-(benzylcarbamoylamino)-3-methylbenzoic acid has a molecular weight of 284.31 g/mol, XLogP of 3.01, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylcarbamoylamino)-3-methylbenzoic acid is sourced from PubChem (CID 61182875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).