2-(3-aminoprop-1-ynyl)-5-methyl-N-[(1-methylimidazol-2-yl)methyl]benzamide

C16H18N4O — CID 81112516

IUPAC2-(3-aminoprop-1-ynyl)-5-methyl-N-[(1-methylimidazol-2-yl)methyl]benzamide
SMILESCc1ccc(C#CCN)c(C(=O)NCc2nccn2C)c1
InChIInChI=1S/C16H18N4O/c1-12-5-6-13(4-3-7-17)14(10-12)16(21)19-11-15-18-8-9-20(15)2/h5-6,8-10H,7,11,17H2,1-2H3,(H,19,21)
InChIKeyKGBOLAIXOAIWIV-UHFFFAOYSA-N
MW282.35 g/mol
LogP0.97
Rot. Bonds3

About 2-(3-aminoprop-1-ynyl)-5-methyl-N-[(1-methylimidazol-2-yl)methyl]benzamide

2-(3-aminoprop-1-ynyl)-5-methyl-N-[(1-methylimidazol-2-yl)methyl]benzamide (PubChem CID 81112516) has the molecular formula C16H18N4O and a molecular weight of 282.35 g/mol. Its IUPAC name is 2-(3-aminoprop-1-ynyl)-5-methyl-N-[(1-methylimidazol-2-yl)methyl]benzamide.

Molecular Properties

Compound Name2-(3-aminoprop-1-ynyl)-5-methyl-N-[(1-methylimidazol-2-yl)methyl]benzamide
PubChem CID81112516
Molecular FormulaC16H18N4O
Molecular Weight282.35 g/mol
Exact Mass282.15
IUPAC Name2-(3-aminoprop-1-ynyl)-5-methyl-N-[(1-methylimidazol-2-yl)methyl]benzamide
SMILESCc1ccc(C#CCN)c(C(=O)NCc2nccn2C)c1
InChIInChI=1S/C16H18N4O/c1-12-5-6-13(4-3-7-17)14(10-12)16(21)19-11-15-18-8-9-20(15)2/h5-6,8-10H,7,11,17H2,1-2H3,(H,19,21)
InChIKeyKGBOLAIXOAIWIV-UHFFFAOYSA-N
XLogP0.97
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-aminoprop-1-ynyl)-5-methyl-N-(pyridazin-3-ylmethyl)benzamide
CID 106897509
2-(3-aminoprop-1-ynyl)-N-[2-(carbamoylamino)ethyl]-5-methylbenzamide
CID 83114640
2-(3-aminoprop-1-ynyl)-5-methyl-N-(thiophen-2-ylmethyl)benzamide
CID 81111983
3-(3-aminoprop-1-ynyl)-N-[2-(1-methylimidazol-2-yl)ethyl]pyridine-4-carboxamide
CID 66484279
3-(3-hydroxyprop-1-ynyl)-N-[(1-methylimidazol-2-yl)methyl]pyridine-4-carboxamide
CID 66483848
2-(3-aminoprop-1-ynyl)-N-[2-(dimethylamino)-2-oxoethyl]-5-methylbenzamide
CID 81111585
2-(3-aminoprop-1-ynyl)-5-methyl-N-pyridin-4-ylbenzamide
CID 81112100
2-(3-aminoprop-1-ynyl)-N-(3-methoxy-2-methylpropyl)-5-methylbenzamide
CID 81112112
3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-[(1-methylimidazol-2-yl)methyl]benzamide
CID 63296037
2,4-diamino-N-[(1-methylimidazol-2-yl)methyl]benzamide
CID 63296114
2-(3-aminoprop-1-ynyl)-N-(2,2-dimethylcyclopropyl)-5-methylbenzamide
CID 81111991
2-hydroxy-3-methyl-N-[(1-methylimidazol-2-yl)methyl]benzamide
CID 63237643

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminoprop-1-ynyl)-5-methyl-N-[(1-methylimidazol-2-yl)methyl]benzamide?
The IUPAC name of 2-(3-aminoprop-1-ynyl)-5-methyl-N-[(1-methylimidazol-2-yl)methyl]benzamide (CID 81112516) is 2-(3-aminoprop-1-ynyl)-5-methyl-N-[(1-methylimidazol-2-yl)methyl]benzamide.
What is the SMILES notation for 2-(3-aminoprop-1-ynyl)-5-methyl-N-[(1-methylimidazol-2-yl)methyl]benzamide?
The canonical SMILES for 2-(3-aminoprop-1-ynyl)-5-methyl-N-[(1-methylimidazol-2-yl)methyl]benzamide is Cc1ccc(C#CCN)c(C(=O)NCc2nccn2C)c1.
What is the InChIKey of 2-(3-aminoprop-1-ynyl)-5-methyl-N-[(1-methylimidazol-2-yl)methyl]benzamide?
The InChIKey is KGBOLAIXOAIWIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O/c1-12-5-6-13(4-3-7-17)14(10-12)16(21)19-11-15-18-8-9-20(15)2/h5-6,8-10H,7,11,17H2,1-2H3,(H,19,21).
What are the key properties of 2-(3-aminoprop-1-ynyl)-5-methyl-N-[(1-methylimidazol-2-yl)methyl]benzamide?
2-(3-aminoprop-1-ynyl)-5-methyl-N-[(1-methylimidazol-2-yl)methyl]benzamide has a molecular weight of 282.35 g/mol, XLogP of 0.97, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminoprop-1-ynyl)-5-methyl-N-[(1-methylimidazol-2-yl)methyl]benzamide is sourced from PubChem (CID 81112516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).