4-(3-aminoprop-1-ynyl)-N-(3-imidazol-1-ylpropyl)benzamide

C16H18N4O — CID 60821775

IUPAC4-(3-aminoprop-1-ynyl)-N-(3-imidazol-1-ylpropyl)benzamide
SMILESNCC#Cc1ccc(C(=O)NCCCn2ccnc2)cc1
InChIInChI=1S/C16H18N4O/c17-8-1-3-14-4-6-15(7-5-14)16(21)19-9-2-11-20-12-10-18-13-20/h4-7,10,12-13H,2,8-9,11,17H2,(H,19,21)
InChIKeyOYFBTAMFEDHZNS-UHFFFAOYSA-N
MW282.35 g/mol
LogP1.01
Rot. Bonds5

About 4-(3-aminoprop-1-ynyl)-N-(3-imidazol-1-ylpropyl)benzamide

4-(3-aminoprop-1-ynyl)-N-(3-imidazol-1-ylpropyl)benzamide (PubChem CID 60821775) has the molecular formula C16H18N4O and a molecular weight of 282.35 g/mol. Its IUPAC name is 4-(3-aminoprop-1-ynyl)-N-(3-imidazol-1-ylpropyl)benzamide.

Molecular Properties

Compound Name4-(3-aminoprop-1-ynyl)-N-(3-imidazol-1-ylpropyl)benzamide
PubChem CID60821775
Molecular FormulaC16H18N4O
Molecular Weight282.35 g/mol
Exact Mass282.15
IUPAC Name4-(3-aminoprop-1-ynyl)-N-(3-imidazol-1-ylpropyl)benzamide
SMILESNCC#Cc1ccc(C(=O)NCCCn2ccnc2)cc1
InChIInChI=1S/C16H18N4O/c17-8-1-3-14-4-6-15(7-5-14)16(21)19-9-2-11-20-12-10-18-13-20/h4-7,10,12-13H,2,8-9,11,17H2,(H,19,21)
InChIKeyOYFBTAMFEDHZNS-UHFFFAOYSA-N
XLogP1.01
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

4-fluoro-N-(3-imidazol-1-ylpropyl)benzamide chloride
CID 53351812
N-(3-imidazol-1-ylpropyl)-1-methylpyridin-1-ium-4-carboxamide
CID 39847983
N-(4-aminobutyl)-4-(3-aminoprop-1-ynyl)benzamide
CID 172548745
N-(3-imidazol-1-ylpropyl)-4-methoxybenzamide;hydrochloride
CID 6603491
4-amino-N-(3-imidazol-1-ylpropyl)-3-methylbenzamide
CID 28993545
2-N,4-N-bis(3-imidazol-1-ylpropyl)pyridine-2,4-dicarboxamide
CID 10177866
N-(3-imidazol-1-ylpropyl)-4-[methyl(methylsulfonyl)amino]benzamide
CID 6493669
N-(3-imidazol-1-ylpropyl)-3-iodo-4-methylbenzamide
CID 118203012
N-(3-imidazol-1-ylpropyl)-4-[(E)-3-methylbut-1-enyl]benzamide
CID 59811383
4-chloro-N-(2-imidazol-1-ylethyl)benzamide
CID 47019718
N-(3-imidazol-1-ylpropyl)isoquinoline-6-carboxamide
CID 110485164
N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1H-indene-5-carboxamide
CID 17395173

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminoprop-1-ynyl)-N-(3-imidazol-1-ylpropyl)benzamide?
The IUPAC name of 4-(3-aminoprop-1-ynyl)-N-(3-imidazol-1-ylpropyl)benzamide (CID 60821775) is 4-(3-aminoprop-1-ynyl)-N-(3-imidazol-1-ylpropyl)benzamide.
What is the SMILES notation for 4-(3-aminoprop-1-ynyl)-N-(3-imidazol-1-ylpropyl)benzamide?
The canonical SMILES for 4-(3-aminoprop-1-ynyl)-N-(3-imidazol-1-ylpropyl)benzamide is NCC#Cc1ccc(C(=O)NCCCn2ccnc2)cc1.
What is the InChIKey of 4-(3-aminoprop-1-ynyl)-N-(3-imidazol-1-ylpropyl)benzamide?
The InChIKey is OYFBTAMFEDHZNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O/c17-8-1-3-14-4-6-15(7-5-14)16(21)19-9-2-11-20-12-10-18-13-20/h4-7,10,12-13H,2,8-9,11,17H2,(H,19,21).
What are the key properties of 4-(3-aminoprop-1-ynyl)-N-(3-imidazol-1-ylpropyl)benzamide?
4-(3-aminoprop-1-ynyl)-N-(3-imidazol-1-ylpropyl)benzamide has a molecular weight of 282.35 g/mol, XLogP of 1.01, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminoprop-1-ynyl)-N-(3-imidazol-1-ylpropyl)benzamide is sourced from PubChem (CID 60821775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).