2-[methyl-[methyl(2-methylprop-2-enyl)carbamoyl]amino]benzoic acid

C14H18N2O3 — CID 113498695

IUPAC2-[methyl-[methyl(2-methylprop-2-enyl)carbamoyl]amino]benzoic acid
SMILESC=C(C)CN(C)C(=O)N(C)c1ccccc1C(=O)O
InChIInChI=1S/C14H18N2O3/c1-10(2)9-15(3)14(19)16(4)12-8-6-5-7-11(12)13(17)18/h5-8H,1,9H2,2-4H3,(H,17,18)
InChIKeyHJAVQCHMJFNGGC-UHFFFAOYSA-N
MW262.31 g/mol
LogP2.45
Rot. Bonds4

About 2-[methyl-[methyl(2-methylprop-2-enyl)carbamoyl]amino]benzoic acid

2-[methyl-[methyl(2-methylprop-2-enyl)carbamoyl]amino]benzoic acid (PubChem CID 113498695) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 2-[methyl-[methyl(2-methylprop-2-enyl)carbamoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[methyl-[methyl(2-methylprop-2-enyl)carbamoyl]amino]benzoic acid
PubChem CID113498695
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name2-[methyl-[methyl(2-methylprop-2-enyl)carbamoyl]amino]benzoic acid
SMILESC=C(C)CN(C)C(=O)N(C)c1ccccc1C(=O)O
InChIInChI=1S/C14H18N2O3/c1-10(2)9-15(3)14(19)16(4)12-8-6-5-7-11(12)13(17)18/h5-8H,1,9H2,2-4H3,(H,17,18)
InChIKeyHJAVQCHMJFNGGC-UHFFFAOYSA-N
XLogP2.45
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[methyl(2-methylprop-2-enyl)carbamoyl]amino]benzoic acid?
The IUPAC name of 2-[methyl-[methyl(2-methylprop-2-enyl)carbamoyl]amino]benzoic acid (CID 113498695) is 2-[methyl-[methyl(2-methylprop-2-enyl)carbamoyl]amino]benzoic acid.
What is the SMILES notation for 2-[methyl-[methyl(2-methylprop-2-enyl)carbamoyl]amino]benzoic acid?
The canonical SMILES for 2-[methyl-[methyl(2-methylprop-2-enyl)carbamoyl]amino]benzoic acid is C=C(C)CN(C)C(=O)N(C)c1ccccc1C(=O)O.
What is the InChIKey of 2-[methyl-[methyl(2-methylprop-2-enyl)carbamoyl]amino]benzoic acid?
The InChIKey is HJAVQCHMJFNGGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-10(2)9-15(3)14(19)16(4)12-8-6-5-7-11(12)13(17)18/h5-8H,1,9H2,2-4H3,(H,17,18).
What are the key properties of 2-[methyl-[methyl(2-methylprop-2-enyl)carbamoyl]amino]benzoic acid?
2-[methyl-[methyl(2-methylprop-2-enyl)carbamoyl]amino]benzoic acid has a molecular weight of 262.31 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[methyl(2-methylprop-2-enyl)carbamoyl]amino]benzoic acid is sourced from PubChem (CID 113498695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).