4-[[[5-(dimethylamino)-5-oxopentanoyl]-methylamino]methyl]benzoic acid

C16H22N2O4 — CID 119226099

IUPAC4-[[[5-(dimethylamino)-5-oxopentanoyl]-methylamino]methyl]benzoic acid
SMILESCN(C)C(=O)CCCC(=O)N(C)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H22N2O4/c1-17(2)14(19)5-4-6-15(20)18(3)11-12-7-9-13(10-8-12)16(21)22/h7-10H,4-6,11H2,1-3H3,(H,21,22)
InChIKeyPMLBQVHYRZXZQB-UHFFFAOYSA-N
MW306.36 g/mol
LogP1.60
Rot. Bonds7

About 4-[[[5-(dimethylamino)-5-oxopentanoyl]-methylamino]methyl]benzoic acid

4-[[[5-(dimethylamino)-5-oxopentanoyl]-methylamino]methyl]benzoic acid (PubChem CID 119226099) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is 4-[[[5-(dimethylamino)-5-oxopentanoyl]-methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[5-(dimethylamino)-5-oxopentanoyl]-methylamino]methyl]benzoic acid
PubChem CID119226099
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name4-[[[5-(dimethylamino)-5-oxopentanoyl]-methylamino]methyl]benzoic acid
SMILESCN(C)C(=O)CCCC(=O)N(C)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H22N2O4/c1-17(2)14(19)5-4-6-15(20)18(3)11-12-7-9-13(10-8-12)16(21)22/h7-10H,4-6,11H2,1-3H3,(H,21,22)
InChIKeyPMLBQVHYRZXZQB-UHFFFAOYSA-N
XLogP1.60
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[[[5-(dimethylamino)-5-oxopentanoyl]-methylamino]methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[3-methoxypropanoyl(methyl)amino]methyl]benzoic acid
CID 62588550
4-[[methyl-[3-(2-methylphenyl)propanoyl]amino]methyl]benzoic acid
CID 119225951
4-[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]benzoic acid
CID 166815657
5-[[4-(dimethylamino)phenyl]methyl-methylamino]-5-oxopentanoic acid
CID 60953988
4-[[carbamoyl(methyl)amino]methyl]benzoic acid
CID 23550089
4-[3-[(4-ethoxyphenyl)methyl-methylamino]-3-oxopropyl]benzoic acid
CID 119179429
4-[[5-(dimethylamino)-5-oxopentanoyl]amino]benzoic acid
CID 119177773
4-[[methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]methyl]benzoic acid
CID 119225886
N-benzyl-N-methylpentanamide
CID 4629611
4-[[methyl-(3-methyl-3-phenylbutanoyl)amino]methyl]benzoic acid
CID 119226133
4-[[3,5-dimethylhexanoyl(methyl)amino]methyl]benzoic acid
CID 119225897
4-[[methyl-[methyl(propyl)carbamoyl]amino]methyl]benzoic acid
CID 61195847

Frequently Asked Questions

What is the IUPAC name of 4-[[[5-(dimethylamino)-5-oxopentanoyl]-methylamino]methyl]benzoic acid?
The IUPAC name of 4-[[[5-(dimethylamino)-5-oxopentanoyl]-methylamino]methyl]benzoic acid (CID 119226099) is 4-[[[5-(dimethylamino)-5-oxopentanoyl]-methylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[5-(dimethylamino)-5-oxopentanoyl]-methylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[[5-(dimethylamino)-5-oxopentanoyl]-methylamino]methyl]benzoic acid is CN(C)C(=O)CCCC(=O)N(C)Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[[5-(dimethylamino)-5-oxopentanoyl]-methylamino]methyl]benzoic acid?
The InChIKey is PMLBQVHYRZXZQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-17(2)14(19)5-4-6-15(20)18(3)11-12-7-9-13(10-8-12)16(21)22/h7-10H,4-6,11H2,1-3H3,(H,21,22).
What are the key properties of 4-[[[5-(dimethylamino)-5-oxopentanoyl]-methylamino]methyl]benzoic acid?
4-[[[5-(dimethylamino)-5-oxopentanoyl]-methylamino]methyl]benzoic acid has a molecular weight of 306.36 g/mol, XLogP of 1.60, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[5-(dimethylamino)-5-oxopentanoyl]-methylamino]methyl]benzoic acid is sourced from PubChem (CID 119226099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).