2-[4-(dimethylamino)butylcarbamoyl]-3,6-dimethylbenzoic acid

C16H24N2O3 — CID 103429022

IUPAC2-[4-(dimethylamino)butylcarbamoyl]-3,6-dimethylbenzoic acid
SMILESCc1ccc(C)c(C(=O)NCCCCN(C)C)c1C(=O)O
InChIInChI=1S/C16H24N2O3/c1-11-7-8-12(2)14(16(20)21)13(11)15(19)17-9-5-6-10-18(3)4/h7-8H,5-6,9-10H2,1-4H3,(H,17,19)(H,20,21)
InChIKeyMIDIZUPXDVNDNU-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.07
Rot. Bonds7

About 2-[4-(dimethylamino)butylcarbamoyl]-3,6-dimethylbenzoic acid

2-[4-(dimethylamino)butylcarbamoyl]-3,6-dimethylbenzoic acid (PubChem CID 103429022) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 2-[4-(dimethylamino)butylcarbamoyl]-3,6-dimethylbenzoic acid.

Molecular Properties

Compound Name2-[4-(dimethylamino)butylcarbamoyl]-3,6-dimethylbenzoic acid
PubChem CID103429022
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name2-[4-(dimethylamino)butylcarbamoyl]-3,6-dimethylbenzoic acid
SMILESCc1ccc(C)c(C(=O)NCCCCN(C)C)c1C(=O)O
InChIInChI=1S/C16H24N2O3/c1-11-7-8-12(2)14(16(20)21)13(11)15(19)17-9-5-6-10-18(3)4/h7-8H,5-6,9-10H2,1-4H3,(H,17,19)(H,20,21)
InChIKeyMIDIZUPXDVNDNU-UHFFFAOYSA-N
XLogP2.07
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[4-(dimethylamino)butylcarbamoyl]-3,6-dimethylbenzoic 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

2-(4-hydroxybutylcarbamoyl)-3,6-dimethylbenzoic acid
CID 106840416
2-(6-hydroxyhexylcarbamoyl)-3,6-dimethylbenzoic acid
CID 107846487
2-[2-[cyclopropyl(methyl)amino]ethylcarbamoyl]-3,6-dimethylbenzoic acid
CID 103429053
N-[2-(dimethylamino)ethyl]-2,3,6-trimethylbenzamide
CID 171383887
4-[3-(dimethylamino)propylcarbamoyl]benzoic acid;hydrochloride
CID 163333032
2-(3-hydroxybutylcarbamoyl)-3,6-dimethylbenzoic acid
CID 103429122
N-[3-(dimethylamino)propyl]-2,3,4,5,6-pentafluorobenzamide
CID 4207479
N-[3-(dimethylamino)propyl]-2,4,5-trimethylbenzamide
CID 95970652
3-[4-(dimethylamino)butylcarbamoyl]-1,2-oxazole-5-carboxylic acid
CID 107369510
N-[3-(dimethylamino)propyl]-2-methyl-5-sulfanylbenzamide
CID 107021313
N-[3-(dimethylamino)propyl]-2,4-dimethylbenzamide
CID 19656256
4-[4-(dimethylamino)butylamino]-2,6-dimethylpyridine-3-carboxylic acid
CID 81052279

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)butylcarbamoyl]-3,6-dimethylbenzoic acid?
The IUPAC name of 2-[4-(dimethylamino)butylcarbamoyl]-3,6-dimethylbenzoic acid (CID 103429022) is 2-[4-(dimethylamino)butylcarbamoyl]-3,6-dimethylbenzoic acid.
What is the SMILES notation for 2-[4-(dimethylamino)butylcarbamoyl]-3,6-dimethylbenzoic acid?
The canonical SMILES for 2-[4-(dimethylamino)butylcarbamoyl]-3,6-dimethylbenzoic acid is Cc1ccc(C)c(C(=O)NCCCCN(C)C)c1C(=O)O.
What is the InChIKey of 2-[4-(dimethylamino)butylcarbamoyl]-3,6-dimethylbenzoic acid?
The InChIKey is MIDIZUPXDVNDNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-11-7-8-12(2)14(16(20)21)13(11)15(19)17-9-5-6-10-18(3)4/h7-8H,5-6,9-10H2,1-4H3,(H,17,19)(H,20,21).
What are the key properties of 2-[4-(dimethylamino)butylcarbamoyl]-3,6-dimethylbenzoic acid?
2-[4-(dimethylamino)butylcarbamoyl]-3,6-dimethylbenzoic acid has a molecular weight of 292.38 g/mol, XLogP of 2.07, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)butylcarbamoyl]-3,6-dimethylbenzoic acid is sourced from PubChem (CID 103429022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).