4-[(N-[methyl(propyl)carbamoyl]anilino)methyl]benzoic acid

C19H22N2O3 — CID 134584350

IUPAC4-[(N-[methyl(propyl)carbamoyl]anilino)methyl]benzoic acid
SMILESCCCN(C)C(=O)N(Cc1ccc(C(=O)O)cc1)c1ccccc1
InChIInChI=1S/C19H22N2O3/c1-3-13-20(2)19(24)21(17-7-5-4-6-8-17)14-15-9-11-16(12-10-15)18(22)23/h4-12H,3,13-14H2,1-2H3,(H,22,23)
InChIKeyBEYVWFMRQADSNW-UHFFFAOYSA-N
MW326.40 g/mol
LogP3.85
Rot. Bonds6

About 4-[(N-[methyl(propyl)carbamoyl]anilino)methyl]benzoic acid

4-[(N-[methyl(propyl)carbamoyl]anilino)methyl]benzoic acid (PubChem CID 134584350) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is 4-[(N-[methyl(propyl)carbamoyl]anilino)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(N-[methyl(propyl)carbamoyl]anilino)methyl]benzoic acid
PubChem CID134584350
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Name4-[(N-[methyl(propyl)carbamoyl]anilino)methyl]benzoic acid
SMILESCCCN(C)C(=O)N(Cc1ccc(C(=O)O)cc1)c1ccccc1
InChIInChI=1S/C19H22N2O3/c1-3-13-20(2)19(24)21(17-7-5-4-6-8-17)14-15-9-11-16(12-10-15)18(22)23/h4-12H,3,13-14H2,1-2H3,(H,22,23)
InChIKeyBEYVWFMRQADSNW-UHFFFAOYSA-N
XLogP3.85
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[methyl-[methyl(propyl)carbamoyl]amino]methyl]benzoic acid
CID 61195847
4-[[methyl(propyl)amino]methyl]benzoic acid
CID 39241525
4-[[[ethyl(propyl)carbamoyl]-methylamino]methyl]benzoic acid
CID 61194167
4-[(dipropylamino)methyl]benzoic acid;hydrochloride
CID 75531543
4-[[N-[(4-carboxyphenyl)methyl]anilino]methyl]benzoic acid
CID 101475742
4-[[[cyclopropyl(propyl)carbamoyl]-methylamino]methyl]benzoic acid
CID 61195843
N-benzyl-N-[3-[2-[methyl(propyl)amino]-2-oxoethyl]phenyl]benzamide
CID 42859274
4-[3-(N-ethylanilino)-3-oxopropyl]benzoic acid
CID 82071678
4-[[carbamoyl(methyl)amino]methyl]benzoic acid
CID 23550089
4-[[4-(N-phenylanilino)phenyl]methyl]benzoic acid
CID 175081010
4-[[ethyl(phenyl)carbamoyl]-methylamino]butanoic acid
CID 43329801
ethane;4-propylbenzoic acid
CID 91047964

Frequently Asked Questions

What is the IUPAC name of 4-[(N-[methyl(propyl)carbamoyl]anilino)methyl]benzoic acid?
The IUPAC name of 4-[(N-[methyl(propyl)carbamoyl]anilino)methyl]benzoic acid (CID 134584350) is 4-[(N-[methyl(propyl)carbamoyl]anilino)methyl]benzoic acid.
What is the SMILES notation for 4-[(N-[methyl(propyl)carbamoyl]anilino)methyl]benzoic acid?
The canonical SMILES for 4-[(N-[methyl(propyl)carbamoyl]anilino)methyl]benzoic acid is CCCN(C)C(=O)N(Cc1ccc(C(=O)O)cc1)c1ccccc1.
What is the InChIKey of 4-[(N-[methyl(propyl)carbamoyl]anilino)methyl]benzoic acid?
The InChIKey is BEYVWFMRQADSNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3/c1-3-13-20(2)19(24)21(17-7-5-4-6-8-17)14-15-9-11-16(12-10-15)18(22)23/h4-12H,3,13-14H2,1-2H3,(H,22,23).
What are the key properties of 4-[(N-[methyl(propyl)carbamoyl]anilino)methyl]benzoic acid?
4-[(N-[methyl(propyl)carbamoyl]anilino)methyl]benzoic acid has a molecular weight of 326.40 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(N-[methyl(propyl)carbamoyl]anilino)methyl]benzoic acid is sourced from PubChem (CID 134584350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).