3-methyl-2-(4-phenylbutylcarbamoylamino)benzoic acid

C19H22N2O3 — CID 70351149

IUPAC3-methyl-2-(4-phenylbutylcarbamoylamino)benzoic acid
SMILESCc1cccc(C(=O)O)c1NC(=O)NCCCCc1ccccc1
InChIInChI=1S/C19H22N2O3/c1-14-8-7-12-16(18(22)23)17(14)21-19(24)20-13-6-5-11-15-9-3-2-4-10-15/h2-4,7-10,12H,5-6,11,13H2,1H3,(H,22,23)(H2,20,21,24)
InChIKeyJGTFENQNVSOEDL-UHFFFAOYSA-N
MW326.40 g/mol
LogP3.84
Rot. Bonds7

About 3-methyl-2-(4-phenylbutylcarbamoylamino)benzoic acid

3-methyl-2-(4-phenylbutylcarbamoylamino)benzoic acid (PubChem CID 70351149) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is 3-methyl-2-(4-phenylbutylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name3-methyl-2-(4-phenylbutylcarbamoylamino)benzoic acid
PubChem CID70351149
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Name3-methyl-2-(4-phenylbutylcarbamoylamino)benzoic acid
SMILESCc1cccc(C(=O)O)c1NC(=O)NCCCCc1ccccc1
InChIInChI=1S/C19H22N2O3/c1-14-8-7-12-16(18(22)23)17(14)21-19(24)20-13-6-5-11-15-9-3-2-4-10-15/h2-4,7-10,12H,5-6,11,13H2,1H3,(H,22,23)(H2,20,21,24)
InChIKeyJGTFENQNVSOEDL-UHFFFAOYSA-N
XLogP3.84
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-2-(5-phenylpentylcarbamoylamino)benzoic acid
CID 70351089
2-(benzylcarbamoylamino)-3-methylbenzoic acid
CID 61182875
2-[(5-amino-5-oxopentyl)carbamoylamino]-3-methylbenzoic acid
CID 106238863
3-methyl-2-(propylcarbamoylamino)benzoic acid
CID 28785842
1-(2-methyl-6-propan-2-ylphenyl)-3-(3-phenylpropyl)urea
CID 108990495
1-(2,6-dimethoxyphenyl)-3-(4-phenylbutyl)urea
CID 108868115
1-benzyl-3-(2,6-dimethylphenyl)urea
CID 2823182
2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-3-methylbenzoic acid
CID 61198378
3-(2,6-dimethylanilino)-N-(3-phenylpropyl)propanamide
CID 109030823
3-methyl-2-(2-pyrazol-1-ylethylcarbamoylamino)benzoic acid
CID 61461235
2-(2,2-dimethylbutylcarbamoylamino)-3-methylbenzoic acid
CID 103463175
1-(2-hydroxyphenyl)-3-(4-phenylbutyl)urea
CID 108871644

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(4-phenylbutylcarbamoylamino)benzoic acid?
The IUPAC name of 3-methyl-2-(4-phenylbutylcarbamoylamino)benzoic acid (CID 70351149) is 3-methyl-2-(4-phenylbutylcarbamoylamino)benzoic acid.
What is the SMILES notation for 3-methyl-2-(4-phenylbutylcarbamoylamino)benzoic acid?
The canonical SMILES for 3-methyl-2-(4-phenylbutylcarbamoylamino)benzoic acid is Cc1cccc(C(=O)O)c1NC(=O)NCCCCc1ccccc1.
What is the InChIKey of 3-methyl-2-(4-phenylbutylcarbamoylamino)benzoic acid?
The InChIKey is JGTFENQNVSOEDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3/c1-14-8-7-12-16(18(22)23)17(14)21-19(24)20-13-6-5-11-15-9-3-2-4-10-15/h2-4,7-10,12H,5-6,11,13H2,1H3,(H,22,23)(H2,20,21,24).
What are the key properties of 3-methyl-2-(4-phenylbutylcarbamoylamino)benzoic acid?
3-methyl-2-(4-phenylbutylcarbamoylamino)benzoic acid has a molecular weight of 326.40 g/mol, XLogP of 3.84, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(4-phenylbutylcarbamoylamino)benzoic acid is sourced from PubChem (CID 70351149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).