3-N-(3-aminobutyl)benzene-1,3-dicarboxamide;hydrochloride

C12H18ClN3O2 — CID 119498174

IUPAC3-N-(3-aminobutyl)benzene-1,3-dicarboxamide;hydrochloride
SMILESCC(N)CCNC(=O)c1cccc(C(N)=O)c1.Cl
InChIInChI=1S/C12H17N3O2.ClH/c1-8(13)5-6-15-12(17)10-4-2-3-9(7-10)11(14)16;/h2-4,7-8H,5-6,13H2,1H3,(H2,14,16)(H,15,17);1H
InChIKeyUMYBWYHTLQGPRS-UHFFFAOYSA-N
MW271.75 g/mol
LogP0.67
Rot. Bonds5

About 3-N-(3-aminobutyl)benzene-1,3-dicarboxamide;hydrochloride

3-N-(3-aminobutyl)benzene-1,3-dicarboxamide;hydrochloride (PubChem CID 119498174) has the molecular formula C12H18ClN3O2 and a molecular weight of 271.75 g/mol. Its IUPAC name is 3-N-(3-aminobutyl)benzene-1,3-dicarboxamide;hydrochloride.

Molecular Properties

Compound Name3-N-(3-aminobutyl)benzene-1,3-dicarboxamide;hydrochloride
PubChem CID119498174
Molecular FormulaC12H18ClN3O2
Molecular Weight271.75 g/mol
Exact Mass271.11
IUPAC Name3-N-(3-aminobutyl)benzene-1,3-dicarboxamide;hydrochloride
SMILESCC(N)CCNC(=O)c1cccc(C(N)=O)c1.Cl
InChIInChI=1S/C12H17N3O2.ClH/c1-8(13)5-6-15-12(17)10-4-2-3-9(7-10)11(14)16;/h2-4,7-8H,5-6,13H2,1H3,(H2,14,16)(H,15,17);1H
InChIKeyUMYBWYHTLQGPRS-UHFFFAOYSA-N
XLogP0.67
TPSA98.21 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.75
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-N-(3-aminobutyl)-1-N-propylbenzene-1,3-dicarboxamide;hydrochloride
CID 119495246
N-(3-aminobutyl)-3-(carbamoylamino)benzamide
CID 119496000
4-[(3-carbamoylbenzoyl)amino]-2-methylbutanoic acid
CID 80540452
5-[(3-carbamoylbenzoyl)amino]-2-methylpentanoic acid
CID 104682792
N-(3-aminobutyl)-3-(2-methoxyethoxy)benzamide;hydrochloride
CID 119494749
3-N-[2-(2-hydroxypropylamino)ethyl]benzene-1,3-dicarboxamide
CID 104593481
N-(3-aminobutyl)-3-phenylmethoxybenzamide;hydrochloride
CID 119497996
N-(3-aminobutyl)-3-(2-oxopyrrolidin-1-yl)benzamide;hydrochloride
CID 119496776
N-(3-aminobutyl)-3,4-dimethoxybenzamide
CID 63253883
N-(3-aminobutyl)-4-methylbenzamide;hydrochloride
CID 119497304
N-(3-aminobutyl)-3-cyclopentyloxybenzamide;hydrochloride
CID 119497787
methyl 3-[(3-carbamoylbenzoyl)amino]propanoate
CID 47159745

Frequently Asked Questions

What is the IUPAC name of 3-N-(3-aminobutyl)benzene-1,3-dicarboxamide;hydrochloride?
The IUPAC name of 3-N-(3-aminobutyl)benzene-1,3-dicarboxamide;hydrochloride (CID 119498174) is 3-N-(3-aminobutyl)benzene-1,3-dicarboxamide;hydrochloride.
What is the SMILES notation for 3-N-(3-aminobutyl)benzene-1,3-dicarboxamide;hydrochloride?
The canonical SMILES for 3-N-(3-aminobutyl)benzene-1,3-dicarboxamide;hydrochloride is CC(N)CCNC(=O)c1cccc(C(N)=O)c1.Cl.
What is the InChIKey of 3-N-(3-aminobutyl)benzene-1,3-dicarboxamide;hydrochloride?
The InChIKey is UMYBWYHTLQGPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2.ClH/c1-8(13)5-6-15-12(17)10-4-2-3-9(7-10)11(14)16;/h2-4,7-8H,5-6,13H2,1H3,(H2,14,16)(H,15,17);1H.
What are the key properties of 3-N-(3-aminobutyl)benzene-1,3-dicarboxamide;hydrochloride?
3-N-(3-aminobutyl)benzene-1,3-dicarboxamide;hydrochloride has a molecular weight of 271.75 g/mol, XLogP of 0.67, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(3-aminobutyl)benzene-1,3-dicarboxamide;hydrochloride is sourced from PubChem (CID 119498174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).