3-methyl-4-[[methyl(3-methylbutyl)carbamoyl]amino]benzoic acid

C15H22N2O3 — CID 61429218

IUPAC3-methyl-4-[[methyl(3-methylbutyl)carbamoyl]amino]benzoic acid
SMILESCc1cc(C(=O)O)ccc1NC(=O)N(C)CCC(C)C
InChIInChI=1S/C15H22N2O3/c1-10(2)7-8-17(4)15(20)16-13-6-5-12(14(18)19)9-11(13)3/h5-6,9-10H,7-8H2,1-4H3,(H,16,20)(H,18,19)
InChIKeyMDTPCNYHSHTUHH-UHFFFAOYSA-N
MW278.35 g/mol
LogP3.20
Rot. Bonds5

About 3-methyl-4-[[methyl(3-methylbutyl)carbamoyl]amino]benzoic acid

3-methyl-4-[[methyl(3-methylbutyl)carbamoyl]amino]benzoic acid (PubChem CID 61429218) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 3-methyl-4-[[methyl(3-methylbutyl)carbamoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-methyl-4-[[methyl(3-methylbutyl)carbamoyl]amino]benzoic acid
PubChem CID61429218
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name3-methyl-4-[[methyl(3-methylbutyl)carbamoyl]amino]benzoic acid
SMILESCc1cc(C(=O)O)ccc1NC(=O)N(C)CCC(C)C
InChIInChI=1S/C15H22N2O3/c1-10(2)7-8-17(4)15(20)16-13-6-5-12(14(18)19)9-11(13)3/h5-6,9-10H,7-8H2,1-4H3,(H,16,20)(H,18,19)
InChIKeyMDTPCNYHSHTUHH-UHFFFAOYSA-N
XLogP3.20
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-4-[[methyl(2-propan-2-yloxyethyl)carbamoyl]amino]benzoic acid
CID 81035451
4-[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]-3-methylbenzoic acid
CID 61198060
3-[[2-hydroxypropyl(methyl)carbamoyl]amino]-4-methylbenzoic acid
CID 62338545
N,3-dimethyl-4-(methylamino)-N-(3-methylbutyl)benzamide
CID 63213774
N-[(2R)-butan-2-yl]-3-methyl-4-[[methyl(2-methylpropyl)carbamoyl]amino]benzamide
CID 94962179
2-methyl-5-[[methyl(3-methylbutyl)carbamoyl]amino]benzoic acid
CID 63653370
4-[[[methyl(3-methylbutyl)carbamoyl]amino]methyl]benzoic acid
CID 61428757
5-[[methyl(3-methylbutyl)carbamoyl]amino]pyridine-3-carboxylic acid
CID 63158131
3-[[2-cyanoethyl(methyl)carbamoyl]amino]-4-methylbenzoic acid
CID 61184354
4-[(3-chloro-2-methylpropanoyl)amino]-3-methylbenzoic acid
CID 62726428
4-[[cyclopentyl(methyl)carbamoyl]amino]-3-methylbenzoic acid
CID 61194151
4-[[cyclopropyl(ethyl)carbamoyl]amino]-3-methylbenzoic acid
CID 61196555

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[[methyl(3-methylbutyl)carbamoyl]amino]benzoic acid?
The IUPAC name of 3-methyl-4-[[methyl(3-methylbutyl)carbamoyl]amino]benzoic acid (CID 61429218) is 3-methyl-4-[[methyl(3-methylbutyl)carbamoyl]amino]benzoic acid.
What is the SMILES notation for 3-methyl-4-[[methyl(3-methylbutyl)carbamoyl]amino]benzoic acid?
The canonical SMILES for 3-methyl-4-[[methyl(3-methylbutyl)carbamoyl]amino]benzoic acid is Cc1cc(C(=O)O)ccc1NC(=O)N(C)CCC(C)C.
What is the InChIKey of 3-methyl-4-[[methyl(3-methylbutyl)carbamoyl]amino]benzoic acid?
The InChIKey is MDTPCNYHSHTUHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-10(2)7-8-17(4)15(20)16-13-6-5-12(14(18)19)9-11(13)3/h5-6,9-10H,7-8H2,1-4H3,(H,16,20)(H,18,19).
What are the key properties of 3-methyl-4-[[methyl(3-methylbutyl)carbamoyl]amino]benzoic acid?
3-methyl-4-[[methyl(3-methylbutyl)carbamoyl]amino]benzoic acid has a molecular weight of 278.35 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[[methyl(3-methylbutyl)carbamoyl]amino]benzoic acid is sourced from PubChem (CID 61429218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).