3-methyl-2-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]amino]benzoic acid

C15H20N2O3 — CID 63858814

IUPAC3-methyl-2-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]amino]benzoic acid
SMILESCc1cccc(C(=O)O)c1NC(=O)N(C)CC1CC1C
InChIInChI=1S/C15H20N2O3/c1-9-5-4-6-12(14(18)19)13(9)16-15(20)17(3)8-11-7-10(11)2/h4-6,10-11H,7-8H2,1-3H3,(H,16,20)(H,18,19)
InChIKeyITHVDMILKUQZIT-UHFFFAOYSA-N
MW276.34 g/mol
LogP2.81
Rot. Bonds4

About 3-methyl-2-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]amino]benzoic acid

3-methyl-2-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]amino]benzoic acid (PubChem CID 63858814) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 3-methyl-2-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-methyl-2-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]amino]benzoic acid
PubChem CID63858814
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name3-methyl-2-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]amino]benzoic acid
SMILESCc1cccc(C(=O)O)c1NC(=O)N(C)CC1CC1C
InChIInChI=1S/C15H20N2O3/c1-9-5-4-6-12(14(18)19)13(9)16-15(20)17(3)8-11-7-10(11)2/h4-6,10-11H,7-8H2,1-3H3,(H,16,20)(H,18,19)
InChIKeyITHVDMILKUQZIT-UHFFFAOYSA-N
XLogP2.81
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[2-cyanoethyl(methyl)carbamoyl]amino]-3-methylbenzoic acid
CID 61184001
2-fluoro-6-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]amino]benzoic acid
CID 63860051
2-[[butan-2-yl(methyl)carbamoyl]amino]-3-methylbenzoic acid
CID 61195133
4,5-difluoro-2-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]amino]benzoic acid
CID 63859698
3-methyl-2-[[methyl(oxolan-3-yl)carbamoyl]amino]benzoic acid
CID 82742039
3-(2,6-dimethylphenyl)-1-methyl-1-(oxan-4-ylmethyl)urea
CID 91905258
2-[(2-cyclopropylacetyl)amino]-3-methylbenzoic acid
CID 43358339
1-methyl-3-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]-1-[[(2S)-oxolan-2-yl]methyl]urea
CID 95280116
4,5-dimethyl-2-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]amino]thiophene-3-carboxylic acid
CID 63858985
2-[[cyclopropylmethyl(methyl)carbamoyl]amino]-3,5-dimethylbenzoic acid
CID 63112409
4-fluoro-3-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]amino]benzoic acid
CID 63859708
2-[(2-aminoacetyl)amino]-3-methylbenzoic acid
CID 69328399

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]amino]benzoic acid?
The IUPAC name of 3-methyl-2-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]amino]benzoic acid (CID 63858814) is 3-methyl-2-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]amino]benzoic acid.
What is the SMILES notation for 3-methyl-2-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]amino]benzoic acid?
The canonical SMILES for 3-methyl-2-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]amino]benzoic acid is Cc1cccc(C(=O)O)c1NC(=O)N(C)CC1CC1C.
What is the InChIKey of 3-methyl-2-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]amino]benzoic acid?
The InChIKey is ITHVDMILKUQZIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-9-5-4-6-12(14(18)19)13(9)16-15(20)17(3)8-11-7-10(11)2/h4-6,10-11H,7-8H2,1-3H3,(H,16,20)(H,18,19).
What are the key properties of 3-methyl-2-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]amino]benzoic acid?
3-methyl-2-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]amino]benzoic acid has a molecular weight of 276.34 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]amino]benzoic acid is sourced from PubChem (CID 63858814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).