3-[3-[3-aminopropyl(methyl)amino]propylcarbamoyl]benzoic acid

C15H23N3O3 — CID 70661699

IUPAC3-[3-[3-aminopropyl(methyl)amino]propylcarbamoyl]benzoic acid
SMILESCN(CCCN)CCCNC(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C15H23N3O3/c1-18(9-3-7-16)10-4-8-17-14(19)12-5-2-6-13(11-12)15(20)21/h2,5-6,11H,3-4,7-10,16H2,1H3,(H,17,19)(H,20,21)
InChIKeyUODSCLINPDNZAO-UHFFFAOYSA-N
MW293.37 g/mol
LogP0.79
Rot. Bonds9

About 3-[3-[3-aminopropyl(methyl)amino]propylcarbamoyl]benzoic acid

3-[3-[3-aminopropyl(methyl)amino]propylcarbamoyl]benzoic acid (PubChem CID 70661699) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is 3-[3-[3-aminopropyl(methyl)amino]propylcarbamoyl]benzoic acid.

Molecular Properties

Compound Name3-[3-[3-aminopropyl(methyl)amino]propylcarbamoyl]benzoic acid
PubChem CID70661699
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC Name3-[3-[3-aminopropyl(methyl)amino]propylcarbamoyl]benzoic acid
SMILESCN(CCCN)CCCNC(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C15H23N3O3/c1-18(9-3-7-16)10-4-8-17-14(19)12-5-2-6-13(11-12)15(20)21/h2,5-6,11H,3-4,7-10,16H2,1H3,(H,17,19)(H,20,21)
InChIKeyUODSCLINPDNZAO-UHFFFAOYSA-N
XLogP0.79
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(aminomethyl)phenyl]-N-[3-[3-aminopropyl(methyl)amino]propyl]benzamide
CID 167839561
N-[3-[3-benzamidopropyl(methyl)amino]propyl]benzamide
CID 67474503
1-N,3-N-bis(2-aminoethyl)benzene-1,3-dicarboxamide
CID 54754655
3-[2-(dimethylcarbamoylamino)ethylcarbamoyl]benzoic acid
CID 83115246
1-N,3-N-bis[2-[decyl(methyl)amino]ethyl]benzene-1,3-dicarboxamide
CID 139953389
3-amino-N-[3-[benzyl(methyl)amino]propyl]benzamide;dihydrochloride
CID 119835670
N-(3-aminopropyl)-3-[(dimethylamino)methyl]benzamide
CID 84613738
N-[3-[3-aminopropyl(methyl)amino]propyl]-5-methylacridine-4-carboxamide
CID 89338534
3-N-(2-aminoethyl)-1-N-propylbenzene-1,3-dicarboxamide
CID 119382339
3-N-cyclopropyl-1-N-[3-(dimethylamino)propyl]benzene-1,3-dicarboxamide
CID 109050681
3-hydroxy-N-[3-[methyl-[3-(2-methylbutan-2-ylamino)propyl]amino]propyl]benzamide
CID 70661710
N-(3-aminopropyl)-3-iodobenzamide
CID 28978873

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-aminopropyl(methyl)amino]propylcarbamoyl]benzoic acid?
The IUPAC name of 3-[3-[3-aminopropyl(methyl)amino]propylcarbamoyl]benzoic acid (CID 70661699) is 3-[3-[3-aminopropyl(methyl)amino]propylcarbamoyl]benzoic acid.
What is the SMILES notation for 3-[3-[3-aminopropyl(methyl)amino]propylcarbamoyl]benzoic acid?
The canonical SMILES for 3-[3-[3-aminopropyl(methyl)amino]propylcarbamoyl]benzoic acid is CN(CCCN)CCCNC(=O)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[3-[3-aminopropyl(methyl)amino]propylcarbamoyl]benzoic acid?
The InChIKey is UODSCLINPDNZAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3/c1-18(9-3-7-16)10-4-8-17-14(19)12-5-2-6-13(11-12)15(20)21/h2,5-6,11H,3-4,7-10,16H2,1H3,(H,17,19)(H,20,21).
What are the key properties of 3-[3-[3-aminopropyl(methyl)amino]propylcarbamoyl]benzoic acid?
3-[3-[3-aminopropyl(methyl)amino]propylcarbamoyl]benzoic acid has a molecular weight of 293.37 g/mol, XLogP of 0.79, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-aminopropyl(methyl)amino]propylcarbamoyl]benzoic acid is sourced from PubChem (CID 70661699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).