3-(3-aminoprop-1-ynyl)-N-[2-(1H-imidazol-5-yl)ethyl]-4-methylbenzamide

C16H18N4O — CID 81460605

IUPAC3-(3-aminoprop-1-ynyl)-N-[2-(1H-imidazol-5-yl)ethyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCc2cnc[nH]2)cc1C#CCN
InChIInChI=1S/C16H18N4O/c1-12-4-5-14(9-13(12)3-2-7-17)16(21)19-8-6-15-10-18-11-20-15/h4-5,9-11H,6-8,17H2,1H3,(H,18,20)(H,19,21)
InChIKeyMQJHQVKQLXQXRC-UHFFFAOYSA-N
MW282.35 g/mol
LogP1.00
Rot. Bonds4

About 3-(3-aminoprop-1-ynyl)-N-[2-(1H-imidazol-5-yl)ethyl]-4-methylbenzamide

3-(3-aminoprop-1-ynyl)-N-[2-(1H-imidazol-5-yl)ethyl]-4-methylbenzamide (PubChem CID 81460605) has the molecular formula C16H18N4O and a molecular weight of 282.35 g/mol. Its IUPAC name is 3-(3-aminoprop-1-ynyl)-N-[2-(1H-imidazol-5-yl)ethyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-(3-aminoprop-1-ynyl)-N-[2-(1H-imidazol-5-yl)ethyl]-4-methylbenzamide
PubChem CID81460605
Molecular FormulaC16H18N4O
Molecular Weight282.35 g/mol
Exact Mass282.15
IUPAC Name3-(3-aminoprop-1-ynyl)-N-[2-(1H-imidazol-5-yl)ethyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCc2cnc[nH]2)cc1C#CCN
InChIInChI=1S/C16H18N4O/c1-12-4-5-14(9-13(12)3-2-7-17)16(21)19-8-6-15-10-18-11-20-15/h4-5,9-11H,6-8,17H2,1H3,(H,18,20)(H,19,21)
InChIKeyMQJHQVKQLXQXRC-UHFFFAOYSA-N
XLogP1.00
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-aminoprop-1-ynyl)-N-[2-(1H-imidazol-5-yl)ethyl]pyridine-4-carboxamide
CID 66472455
2-(3-aminoprop-1-ynyl)-4-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]benzamide
CID 65231306
3-(3-aminoprop-1-ynyl)-4-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 81460881
4-(3-aminoprop-1-ynyl)-3-chloro-N-(1H-imidazol-5-ylmethyl)benzamide
CID 81307707
3-(3-aminoprop-1-ynyl)-4-methyl-N-pentylbenzamide
CID 81475687
3-(3-aminoprop-1-ynyl)-4-methyl-N-(2-thiophen-2-ylethyl)benzamide
CID 81459366
3-(3-aminoprop-1-ynyl)-N-(2-cyclopropylethyl)-4-methylbenzamide
CID 81475974
3-(3-aminoprop-1-ynyl)-N-benzyl-4-methylbenzamide
CID 81458811
ethyl 2-[[3-(3-aminoprop-1-ynyl)-4-methylbenzoyl]amino]acetate
CID 81475690
3-(3-aminoprop-1-ynyl)-4-methyl-N-[2-oxo-2-(propylamino)ethyl]benzamide
CID 81459933
3-(3-aminoprop-1-ynyl)-N-(2,3-dimethylbutyl)-4-methylbenzamide
CID 81475696
3-(3-aminoprop-1-ynyl)-4-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide
CID 106432498

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminoprop-1-ynyl)-N-[2-(1H-imidazol-5-yl)ethyl]-4-methylbenzamide?
The IUPAC name of 3-(3-aminoprop-1-ynyl)-N-[2-(1H-imidazol-5-yl)ethyl]-4-methylbenzamide (CID 81460605) is 3-(3-aminoprop-1-ynyl)-N-[2-(1H-imidazol-5-yl)ethyl]-4-methylbenzamide.
What is the SMILES notation for 3-(3-aminoprop-1-ynyl)-N-[2-(1H-imidazol-5-yl)ethyl]-4-methylbenzamide?
The canonical SMILES for 3-(3-aminoprop-1-ynyl)-N-[2-(1H-imidazol-5-yl)ethyl]-4-methylbenzamide is Cc1ccc(C(=O)NCCc2cnc[nH]2)cc1C#CCN.
What is the InChIKey of 3-(3-aminoprop-1-ynyl)-N-[2-(1H-imidazol-5-yl)ethyl]-4-methylbenzamide?
The InChIKey is MQJHQVKQLXQXRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O/c1-12-4-5-14(9-13(12)3-2-7-17)16(21)19-8-6-15-10-18-11-20-15/h4-5,9-11H,6-8,17H2,1H3,(H,18,20)(H,19,21).
What are the key properties of 3-(3-aminoprop-1-ynyl)-N-[2-(1H-imidazol-5-yl)ethyl]-4-methylbenzamide?
3-(3-aminoprop-1-ynyl)-N-[2-(1H-imidazol-5-yl)ethyl]-4-methylbenzamide has a molecular weight of 282.35 g/mol, XLogP of 1.00, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminoprop-1-ynyl)-N-[2-(1H-imidazol-5-yl)ethyl]-4-methylbenzamide is sourced from PubChem (CID 81460605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).