2-[[5-hydroxypentyl(methyl)carbamoyl]amino]-6-methylbenzoic acid

C15H22N2O4 — CID 107201429

IUPAC2-[[5-hydroxypentyl(methyl)carbamoyl]amino]-6-methylbenzoic acid
SMILESCc1cccc(NC(=O)N(C)CCCCCO)c1C(=O)O
InChIInChI=1S/C15H22N2O4/c1-11-7-6-8-12(13(11)14(19)20)16-15(21)17(2)9-4-3-5-10-18/h6-8,18H,3-5,9-10H2,1-2H3,(H,16,21)(H,19,20)
InChIKeySZRGSYSMGVVEGX-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.32
Rot. Bonds7

About 2-[[5-hydroxypentyl(methyl)carbamoyl]amino]-6-methylbenzoic acid

2-[[5-hydroxypentyl(methyl)carbamoyl]amino]-6-methylbenzoic acid (PubChem CID 107201429) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is 2-[[5-hydroxypentyl(methyl)carbamoyl]amino]-6-methylbenzoic acid.

Molecular Properties

Compound Name2-[[5-hydroxypentyl(methyl)carbamoyl]amino]-6-methylbenzoic acid
PubChem CID107201429
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name2-[[5-hydroxypentyl(methyl)carbamoyl]amino]-6-methylbenzoic acid
SMILESCc1cccc(NC(=O)N(C)CCCCCO)c1C(=O)O
InChIInChI=1S/C15H22N2O4/c1-11-7-6-8-12(13(11)14(19)20)16-15(21)17(2)9-4-3-5-10-18/h6-8,18H,3-5,9-10H2,1-2H3,(H,16,21)(H,19,20)
InChIKeySZRGSYSMGVVEGX-UHFFFAOYSA-N
XLogP2.32
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-6-[[methyl(2-propan-2-yloxyethyl)carbamoyl]amino]benzoic acid
CID 81036613
2-(ethylamino)-6-methylbenzoic acid
CID 13478134
2-acetamido-6-methylbenzoic acid
CID 2801400
3-[4-(aminomethyl)phenyl]-1-(5-hydroxypentyl)-1-methylurea
CID 107201384
2-hydroxy-3-[[2-hydroxyethyl(methyl)carbamoyl]amino]benzoic acid
CID 113458475
1-cyclopropyl-3-(2,3-dimethylphenyl)-1-(4-hydroxybutyl)urea
CID 111754137
2-[(3-amino-3-methylbutanoyl)amino]-6-methylbenzoic acid
CID 64676890
2-chloro-6-[[2-methoxyethyl(methyl)carbamoyl]amino]benzoic acid
CID 63723134
2,6-dihydroxy-N-(5-hydroxypentyl)-N-methylbenzamide
CID 107329756
2-[(2,3-dihydroxybenzoyl)amino]-6-methylbenzoic acid
CID 114343361
5-[[5-hydroxypentyl(methyl)carbamoyl]amino]pyridine-3-carboxylic acid
CID 107201511
1-butyl-3-(2-hydroxyphenyl)-1-methylurea
CID 108871514

Frequently Asked Questions

What is the IUPAC name of 2-[[5-hydroxypentyl(methyl)carbamoyl]amino]-6-methylbenzoic acid?
The IUPAC name of 2-[[5-hydroxypentyl(methyl)carbamoyl]amino]-6-methylbenzoic acid (CID 107201429) is 2-[[5-hydroxypentyl(methyl)carbamoyl]amino]-6-methylbenzoic acid.
What is the SMILES notation for 2-[[5-hydroxypentyl(methyl)carbamoyl]amino]-6-methylbenzoic acid?
The canonical SMILES for 2-[[5-hydroxypentyl(methyl)carbamoyl]amino]-6-methylbenzoic acid is Cc1cccc(NC(=O)N(C)CCCCCO)c1C(=O)O.
What is the InChIKey of 2-[[5-hydroxypentyl(methyl)carbamoyl]amino]-6-methylbenzoic acid?
The InChIKey is SZRGSYSMGVVEGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-11-7-6-8-12(13(11)14(19)20)16-15(21)17(2)9-4-3-5-10-18/h6-8,18H,3-5,9-10H2,1-2H3,(H,16,21)(H,19,20).
What are the key properties of 2-[[5-hydroxypentyl(methyl)carbamoyl]amino]-6-methylbenzoic acid?
2-[[5-hydroxypentyl(methyl)carbamoyl]amino]-6-methylbenzoic acid has a molecular weight of 294.35 g/mol, XLogP of 2.32, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-hydroxypentyl(methyl)carbamoyl]amino]-6-methylbenzoic acid is sourced from PubChem (CID 107201429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).