N-(4-amino-4-oxobutyl)-3-(3-aminoprop-1-ynyl)benzamide

C14H17N3O2 — CID 60865430

IUPACN-(4-amino-4-oxobutyl)-3-(3-aminoprop-1-ynyl)benzamide
SMILESNCC#Cc1cccc(C(=O)NCCCC(N)=O)c1
InChIInChI=1S/C14H17N3O2/c15-8-2-5-11-4-1-6-12(10-11)14(19)17-9-3-7-13(16)18/h1,4,6,10H,3,7-9,15H2,(H2,16,18)(H,17,19)
InChIKeyVYINMCGGUWLNMM-UHFFFAOYSA-N
MW259.31 g/mol
LogP-0.01
Rot. Bonds5

About N-(4-amino-4-oxobutyl)-3-(3-aminoprop-1-ynyl)benzamide

N-(4-amino-4-oxobutyl)-3-(3-aminoprop-1-ynyl)benzamide (PubChem CID 60865430) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is N-(4-amino-4-oxobutyl)-3-(3-aminoprop-1-ynyl)benzamide.

Molecular Properties

Compound NameN-(4-amino-4-oxobutyl)-3-(3-aminoprop-1-ynyl)benzamide
PubChem CID60865430
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC NameN-(4-amino-4-oxobutyl)-3-(3-aminoprop-1-ynyl)benzamide
SMILESNCC#Cc1cccc(C(=O)NCCCC(N)=O)c1
InChIInChI=1S/C14H17N3O2/c15-8-2-5-11-4-1-6-12(10-11)14(19)17-9-3-7-13(16)18/h1,4,6,10H,3,7-9,15H2,(H2,16,18)(H,17,19)
InChIKeyVYINMCGGUWLNMM-UHFFFAOYSA-N
XLogP-0.01
TPSA98.21 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 5-0.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-amino-4-oxobutyl)-3-cyanobenzamide
CID 47189124
3-(3-aminoprop-1-ynyl)-N-[2-[methyl(propan-2-yl)amino]ethyl]benzamide
CID 62640695
3-(3-aminoprop-1-ynyl)-N-cyclopropylbenzamide
CID 60821167
3-(3-aminoprop-1-ynyl)-N-(3-methyl-2-propan-2-ylbutyl)benzamide
CID 102907703
3-(3-aminoprop-1-ynyl)-N-cyclopentylbenzamide
CID 60821489
2-[[3-(3-hydroxyprop-1-ynyl)benzoyl]amino]ethyl carbamate
CID 83203353
3-(3-aminoprop-1-ynyl)-N-(thiophen-2-ylmethyl)benzamide
CID 60821661
3-(3-aminoprop-1-ynyl)-N-(1-methylcyclobutyl)benzamide
CID 113485892
3-(3-aminoprop-1-ynyl)-N-[(2-methylcyclopentyl)methyl]benzamide
CID 107420310
3-(3-aminoprop-1-ynyl)-N-(3-methylpentan-3-yl)benzamide
CID 106331050
N-(3-ethoxypropyl)-3-(3-hydroxyprop-1-ynyl)benzamide
CID 60816695
3-(3-aminoprop-1-ynyl)-N-[(4,5-dimethylthiophen-2-yl)methyl]benzamide
CID 65245267

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-4-oxobutyl)-3-(3-aminoprop-1-ynyl)benzamide?
The IUPAC name of N-(4-amino-4-oxobutyl)-3-(3-aminoprop-1-ynyl)benzamide (CID 60865430) is N-(4-amino-4-oxobutyl)-3-(3-aminoprop-1-ynyl)benzamide.
What is the SMILES notation for N-(4-amino-4-oxobutyl)-3-(3-aminoprop-1-ynyl)benzamide?
The canonical SMILES for N-(4-amino-4-oxobutyl)-3-(3-aminoprop-1-ynyl)benzamide is NCC#Cc1cccc(C(=O)NCCCC(N)=O)c1.
What is the InChIKey of N-(4-amino-4-oxobutyl)-3-(3-aminoprop-1-ynyl)benzamide?
The InChIKey is VYINMCGGUWLNMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c15-8-2-5-11-4-1-6-12(10-11)14(19)17-9-3-7-13(16)18/h1,4,6,10H,3,7-9,15H2,(H2,16,18)(H,17,19).
What are the key properties of N-(4-amino-4-oxobutyl)-3-(3-aminoprop-1-ynyl)benzamide?
N-(4-amino-4-oxobutyl)-3-(3-aminoprop-1-ynyl)benzamide has a molecular weight of 259.31 g/mol, XLogP of -0.01, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-4-oxobutyl)-3-(3-aminoprop-1-ynyl)benzamide is sourced from PubChem (CID 60865430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).