4-[[methyl(propan-2-ylcarbamoyl)amino]methyl]benzoic acid

C13H18N2O3 — CID 60977930

IUPAC4-[[methyl(propan-2-ylcarbamoyl)amino]methyl]benzoic acid
SMILESCC(C)NC(=O)N(C)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C13H18N2O3/c1-9(2)14-13(18)15(3)8-10-4-6-11(7-5-10)12(16)17/h4-7,9H,8H2,1-3H3,(H,14,18)(H,16,17)
InChIKeyHEEADLGXLFLNSZ-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.93
Rot. Bonds4

About 4-[[methyl(propan-2-ylcarbamoyl)amino]methyl]benzoic acid

4-[[methyl(propan-2-ylcarbamoyl)amino]methyl]benzoic acid (PubChem CID 60977930) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 4-[[methyl(propan-2-ylcarbamoyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[methyl(propan-2-ylcarbamoyl)amino]methyl]benzoic acid
PubChem CID60977930
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name4-[[methyl(propan-2-ylcarbamoyl)amino]methyl]benzoic acid
SMILESCC(C)NC(=O)N(C)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C13H18N2O3/c1-9(2)14-13(18)15(3)8-10-4-6-11(7-5-10)12(16)17/h4-7,9H,8H2,1-3H3,(H,14,18)(H,16,17)
InChIKeyHEEADLGXLFLNSZ-UHFFFAOYSA-N
XLogP1.93
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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1-methyl-3-propan-2-yl-1-(thiophen-3-ylmethyl)urea
CID 53016506
4-[[methyl-[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]benzoic acid
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4-[[3,5-dimethylhexanoyl(methyl)amino]methyl]benzoic acid
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(2R)-2-[[(4-chlorophenyl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid
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Frequently Asked Questions

What is the IUPAC name of 4-[[methyl(propan-2-ylcarbamoyl)amino]methyl]benzoic acid?
The IUPAC name of 4-[[methyl(propan-2-ylcarbamoyl)amino]methyl]benzoic acid (CID 60977930) is 4-[[methyl(propan-2-ylcarbamoyl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[methyl(propan-2-ylcarbamoyl)amino]methyl]benzoic acid?
The canonical SMILES for 4-[[methyl(propan-2-ylcarbamoyl)amino]methyl]benzoic acid is CC(C)NC(=O)N(C)Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[methyl(propan-2-ylcarbamoyl)amino]methyl]benzoic acid?
The InChIKey is HEEADLGXLFLNSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-9(2)14-13(18)15(3)8-10-4-6-11(7-5-10)12(16)17/h4-7,9H,8H2,1-3H3,(H,14,18)(H,16,17).
What are the key properties of 4-[[methyl(propan-2-ylcarbamoyl)amino]methyl]benzoic acid?
4-[[methyl(propan-2-ylcarbamoyl)amino]methyl]benzoic acid has a molecular weight of 250.30 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[methyl(propan-2-ylcarbamoyl)amino]methyl]benzoic acid is sourced from PubChem (CID 60977930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).