2-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]benzoic acid

C15H23N3O3 — CID 106039159

IUPAC2-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]benzoic acid
SMILESCC(C)N(C)CCCNC(=O)Nc1ccccc1C(=O)O
InChIInChI=1S/C15H23N3O3/c1-11(2)18(3)10-6-9-16-15(21)17-13-8-5-4-7-12(13)14(19)20/h4-5,7-8,11H,6,9-10H2,1-3H3,(H,19,20)(H2,16,17,21)
InChIKeyPDWBDGTWMGXUCC-UHFFFAOYSA-N
MW293.37 g/mol
LogP2.24
Rot. Bonds7

About 2-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]benzoic acid

2-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]benzoic acid (PubChem CID 106039159) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is 2-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]benzoic acid.

Molecular Properties

Compound Name2-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]benzoic acid
PubChem CID106039159
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC Name2-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]benzoic acid
SMILESCC(C)N(C)CCCNC(=O)Nc1ccccc1C(=O)O
InChIInChI=1S/C15H23N3O3/c1-11(2)18(3)10-6-9-16-15(21)17-13-8-5-4-7-12(13)14(19)20/h4-5,7-8,11H,6,9-10H2,1-3H3,(H,19,20)(H2,16,17,21)
InChIKeyPDWBDGTWMGXUCC-UHFFFAOYSA-N
XLogP2.24
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]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

2-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]thiophene-3-carboxylic acid
CID 106049277
2-(dodecylcarbamoylamino)benzoic acid
CID 150660429
2-[2-[3-(dimethylamino)propylcarbamoylamino]phenyl]benzoic acid
CID 70114830
3-[3-(dimethylamino)propylcarbamoylamino]-2-methylbenzoic acid
CID 62948260
2-[(4-amino-4-oxobutyl)carbamoylamino]benzoic acid
CID 61204569
5-iodo-2-[2-[methyl(propan-2-yl)amino]ethylcarbamoylamino]benzoic acid
CID 63111990
4-[[2-[propan-2-yl(propyl)carbamoyl]phenyl]carbamoylamino]butanoic acid
CID 122087321
(2S)-2-amino-N-[3-[methyl(propan-2-yl)amino]propyl]-3-phenylpropanamide
CID 106047732
2-[(2-methoxy-2-oxoethyl)carbamoylamino]benzoic acid
CID 61181463
2-[2-(2-methylprop-2-enoylamino)ethylcarbamoylamino]benzoic acid
CID 20608041
2-[3-(dimethylamino)propylcarbamoylamino]-5-methylbenzoic acid
CID 61189901
N-[3-(N-methylanilino)propyl]-2-(propan-2-ylcarbamoylamino)benzamide
CID 46551983

Frequently Asked Questions

What is the IUPAC name of 2-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]benzoic acid?
The IUPAC name of 2-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]benzoic acid (CID 106039159) is 2-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]benzoic acid.
What is the SMILES notation for 2-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]benzoic acid?
The canonical SMILES for 2-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]benzoic acid is CC(C)N(C)CCCNC(=O)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]benzoic acid?
The InChIKey is PDWBDGTWMGXUCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3/c1-11(2)18(3)10-6-9-16-15(21)17-13-8-5-4-7-12(13)14(19)20/h4-5,7-8,11H,6,9-10H2,1-3H3,(H,19,20)(H2,16,17,21).
What are the key properties of 2-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]benzoic acid?
2-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]benzoic acid has a molecular weight of 293.37 g/mol, XLogP of 2.24, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]benzoic acid is sourced from PubChem (CID 106039159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).