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

C15H22N2O3 — CID 61428757

IUPAC4-[[[methyl(3-methylbutyl)carbamoyl]amino]methyl]benzoic acid
SMILESCC(C)CCN(C)C(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C15H22N2O3/c1-11(2)8-9-17(3)15(20)16-10-12-4-6-13(7-5-12)14(18)19/h4-7,11H,8-10H2,1-3H3,(H,16,20)(H,18,19)
InChIKeyWZKGOYBCGDFQPQ-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.57
Rot. Bonds6

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

4-[[[methyl(3-methylbutyl)carbamoyl]amino]methyl]benzoic acid (PubChem CID 61428757) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 4-[[[methyl(3-methylbutyl)carbamoyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[methyl(3-methylbutyl)carbamoyl]amino]methyl]benzoic acid
PubChem CID61428757
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name4-[[[methyl(3-methylbutyl)carbamoyl]amino]methyl]benzoic acid
SMILESCC(C)CCN(C)C(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C15H22N2O3/c1-11(2)8-9-17(3)15(20)16-10-12-4-6-13(7-5-12)14(18)19/h4-7,11H,8-10H2,1-3H3,(H,16,20)(H,18,19)
InChIKeyWZKGOYBCGDFQPQ-UHFFFAOYSA-N
XLogP2.57
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[[2-hydroxyethyl(methyl)carbamoyl]amino]methyl]benzoic acid
CID 61204270
4-[[[methyl(2-propan-2-yloxyethyl)carbamoyl]amino]methyl]benzoic acid
CID 81038080
4-[[[methyl(2-methylbutyl)carbamoyl]amino]methyl]benzoic acid
CID 61197404
4-[[[methyl(2-methylsulfonylethyl)carbamoyl]amino]methyl]benzoic acid
CID 79845217
4-[[[2-cyclohexylethyl(methyl)carbamoyl]amino]methyl]benzoic acid
CID 122019621
4-[[[[(2R)-1-hydroxypropan-2-yl]-methylcarbamoyl]amino]methyl]benzoic acid
CID 122020463
4-[(3-methylbutylcarbamoylamino)methyl]benzoic acid
CID 61184226
3-benzyl-1-[2-[benzylcarbamoyl(methyl)amino]ethyl]-1-methylurea
CID 44533095
4-[[1-(dimethylamino)propan-2-ylcarbamoylamino]methyl]benzoic acid
CID 82938801
3-methyl-4-[[methyl(3-methylbutyl)carbamoyl]amino]benzoic acid
CID 61429218
4-[[[methyl-[1-(4-methylphenyl)propan-2-yl]carbamoyl]amino]methyl]benzoic acid
CID 122021066
4-[[[(4-ethoxy-4-oxobutan-2-yl)-methylcarbamoyl]amino]methyl]benzoic acid
CID 122020841

Frequently Asked Questions

What is the IUPAC name of 4-[[[methyl(3-methylbutyl)carbamoyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[methyl(3-methylbutyl)carbamoyl]amino]methyl]benzoic acid (CID 61428757) is 4-[[[methyl(3-methylbutyl)carbamoyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[methyl(3-methylbutyl)carbamoyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[methyl(3-methylbutyl)carbamoyl]amino]methyl]benzoic acid is CC(C)CCN(C)C(=O)NCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[[methyl(3-methylbutyl)carbamoyl]amino]methyl]benzoic acid?
The InChIKey is WZKGOYBCGDFQPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-11(2)8-9-17(3)15(20)16-10-12-4-6-13(7-5-12)14(18)19/h4-7,11H,8-10H2,1-3H3,(H,16,20)(H,18,19).
What are the key properties of 4-[[[methyl(3-methylbutyl)carbamoyl]amino]methyl]benzoic acid?
4-[[[methyl(3-methylbutyl)carbamoyl]amino]methyl]benzoic acid has a molecular weight of 278.35 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[methyl(3-methylbutyl)carbamoyl]amino]methyl]benzoic acid is sourced from PubChem (CID 61428757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).