3-methyl-4-[[methyl(2-propan-2-yloxyethyl)carbamoyl]amino]benzoic acid

C15H22N2O4 — CID 81035451

IUPAC3-methyl-4-[[methyl(2-propan-2-yloxyethyl)carbamoyl]amino]benzoic acid
SMILESCc1cc(C(=O)O)ccc1NC(=O)N(C)CCOC(C)C
InChIInChI=1S/C15H22N2O4/c1-10(2)21-8-7-17(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)
InChIKeyCHUSKQXFJOTDOM-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.58
Rot. Bonds6

About 3-methyl-4-[[methyl(2-propan-2-yloxyethyl)carbamoyl]amino]benzoic acid

3-methyl-4-[[methyl(2-propan-2-yloxyethyl)carbamoyl]amino]benzoic acid (PubChem CID 81035451) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is 3-methyl-4-[[methyl(2-propan-2-yloxyethyl)carbamoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-methyl-4-[[methyl(2-propan-2-yloxyethyl)carbamoyl]amino]benzoic acid
PubChem CID81035451
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name3-methyl-4-[[methyl(2-propan-2-yloxyethyl)carbamoyl]amino]benzoic acid
SMILESCc1cc(C(=O)O)ccc1NC(=O)N(C)CCOC(C)C
InChIInChI=1S/C15H22N2O4/c1-10(2)21-8-7-17(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)
InChIKeyCHUSKQXFJOTDOM-UHFFFAOYSA-N
XLogP2.58
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-4-[[methyl(3-methylbutyl)carbamoyl]amino]benzoic acid
CID 61429218
2-methyl-6-[[methyl(2-propan-2-yloxyethyl)carbamoyl]amino]benzoic acid
CID 81036613
2-methyl-3-[[methyl(2-propan-2-yloxyethyl)carbamoyl]amino]benzoic acid
CID 81036622
4-[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]-3-methylbenzoic acid
CID 61198060
4-fluoro-2-[[methyl(2-propan-2-yloxyethyl)carbamoyl]amino]benzoic acid
CID 81037873
3-[[2-ethoxyethyl(methyl)carbamoyl]amino]-4-methylbenzoic acid
CID 81058106
4-[[[methyl(2-propan-2-yloxyethyl)carbamoyl]amino]methyl]benzoic acid
CID 81038080
3-chloro-4-[[2-ethoxyethyl(methyl)carbamoyl]amino]benzoic acid
CID 81058013
3-[[2-hydroxypropyl(methyl)carbamoyl]amino]-4-methylbenzoic acid
CID 62338545
3-[4-(1-hydroxyethyl)phenyl]-1-methyl-1-(2-propan-2-yloxyethyl)urea
CID 81062388
3-[[2-cyanoethyl(methyl)carbamoyl]amino]-4-methylbenzoic acid
CID 61184354
N-[(2R)-butan-2-yl]-3-methyl-4-[[methyl(2-methylpropyl)carbamoyl]amino]benzamide
CID 94962179

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[[methyl(2-propan-2-yloxyethyl)carbamoyl]amino]benzoic acid?
The IUPAC name of 3-methyl-4-[[methyl(2-propan-2-yloxyethyl)carbamoyl]amino]benzoic acid (CID 81035451) is 3-methyl-4-[[methyl(2-propan-2-yloxyethyl)carbamoyl]amino]benzoic acid.
What is the SMILES notation for 3-methyl-4-[[methyl(2-propan-2-yloxyethyl)carbamoyl]amino]benzoic acid?
The canonical SMILES for 3-methyl-4-[[methyl(2-propan-2-yloxyethyl)carbamoyl]amino]benzoic acid is Cc1cc(C(=O)O)ccc1NC(=O)N(C)CCOC(C)C.
What is the InChIKey of 3-methyl-4-[[methyl(2-propan-2-yloxyethyl)carbamoyl]amino]benzoic acid?
The InChIKey is CHUSKQXFJOTDOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-10(2)21-8-7-17(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(2-propan-2-yloxyethyl)carbamoyl]amino]benzoic acid?
3-methyl-4-[[methyl(2-propan-2-yloxyethyl)carbamoyl]amino]benzoic acid has a molecular weight of 294.35 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[[methyl(2-propan-2-yloxyethyl)carbamoyl]amino]benzoic acid is sourced from PubChem (CID 81035451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).