2-[3-[[4-(imidazol-1-ylmethyl)benzoyl]amino]prop-1-ynyl]-N-methylbenzamide

C22H20N4O2 — CID 90550227

IUPAC2-[3-[[4-(imidazol-1-ylmethyl)benzoyl]amino]prop-1-ynyl]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1C#CCNC(=O)c1ccc(Cn2ccnc2)cc1
InChIInChI=1S/C22H20N4O2/c1-23-22(28)20-7-3-2-5-18(20)6-4-12-25-21(27)19-10-8-17(9-11-19)15-26-14-13-24-16-26/h2-3,5,7-11,13-14,16H,12,15H2,1H3,(H,23,28)(H,25,27)
InChIKeyMZJZTDILGNKIFQ-UHFFFAOYSA-N
MW372.43 g/mol
LogP2.07
Rot. Bonds5

About 2-[3-[[4-(imidazol-1-ylmethyl)benzoyl]amino]prop-1-ynyl]-N-methylbenzamide

2-[3-[[4-(imidazol-1-ylmethyl)benzoyl]amino]prop-1-ynyl]-N-methylbenzamide (PubChem CID 90550227) has the molecular formula C22H20N4O2 and a molecular weight of 372.43 g/mol. Its IUPAC name is 2-[3-[[4-(imidazol-1-ylmethyl)benzoyl]amino]prop-1-ynyl]-N-methylbenzamide.

Molecular Properties

Compound Name2-[3-[[4-(imidazol-1-ylmethyl)benzoyl]amino]prop-1-ynyl]-N-methylbenzamide
PubChem CID90550227
Molecular FormulaC22H20N4O2
Molecular Weight372.43 g/mol
Exact Mass372.16
IUPAC Name2-[3-[[4-(imidazol-1-ylmethyl)benzoyl]amino]prop-1-ynyl]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1C#CCNC(=O)c1ccc(Cn2ccnc2)cc1
InChIInChI=1S/C22H20N4O2/c1-23-22(28)20-7-3-2-5-18(20)6-4-12-25-21(27)19-10-8-17(9-11-19)15-26-14-13-24-16-26/h2-3,5,7-11,13-14,16H,12,15H2,1H3,(H,23,28)(H,25,27)
InChIKeyMZJZTDILGNKIFQ-UHFFFAOYSA-N
XLogP2.07
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 52.07
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

4-(imidazol-1-ylmethyl)-N-(pyridin-2-ylmethyl)benzamide
CID 43921854
2-(4-chlorobenzoyl)-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]benzamide
CID 37423336
N-[[2-(diethylaminomethyl)phenyl]methyl]-4-(imidazol-1-ylmethyl)benzamide
CID 55645960
N-[2-(dimethylamino)ethyl]-4-(imidazol-1-ylmethyl)benzamide
CID 46774109
N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-4-nitrobenzamide
CID 37426924
4-(imidazol-1-ylmethyl)-N-(3-methoxypropyl)benzamide
CID 43918906
4-(imidazol-1-ylmethyl)-N-propan-2-ylbenzamide
CID 43918416
N-tert-butyl-4-(imidazol-1-ylmethyl)benzamide
CID 43918479
N-[2-(1,3-benzothiazol-2-yl)propyl]-4-(imidazol-1-ylmethyl)benzamide
CID 86860575
4-(imidazol-1-ylmethyl)-N-(1-phenylethyl)benzamide
CID 42959098
4-(imidazol-1-ylmethyl)-N-[2-(2-methoxyethoxy)ethyl]benzamide
CID 86844740
N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-4-(pyrrolidin-1-ylmethyl)benzamide
CID 43918036

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-(imidazol-1-ylmethyl)benzoyl]amino]prop-1-ynyl]-N-methylbenzamide?
The IUPAC name of 2-[3-[[4-(imidazol-1-ylmethyl)benzoyl]amino]prop-1-ynyl]-N-methylbenzamide (CID 90550227) is 2-[3-[[4-(imidazol-1-ylmethyl)benzoyl]amino]prop-1-ynyl]-N-methylbenzamide.
What is the SMILES notation for 2-[3-[[4-(imidazol-1-ylmethyl)benzoyl]amino]prop-1-ynyl]-N-methylbenzamide?
The canonical SMILES for 2-[3-[[4-(imidazol-1-ylmethyl)benzoyl]amino]prop-1-ynyl]-N-methylbenzamide is CNC(=O)c1ccccc1C#CCNC(=O)c1ccc(Cn2ccnc2)cc1.
What is the InChIKey of 2-[3-[[4-(imidazol-1-ylmethyl)benzoyl]amino]prop-1-ynyl]-N-methylbenzamide?
The InChIKey is MZJZTDILGNKIFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2/c1-23-22(28)20-7-3-2-5-18(20)6-4-12-25-21(27)19-10-8-17(9-11-19)15-26-14-13-24-16-26/h2-3,5,7-11,13-14,16H,12,15H2,1H3,(H,23,28)(H,25,27).
What are the key properties of 2-[3-[[4-(imidazol-1-ylmethyl)benzoyl]amino]prop-1-ynyl]-N-methylbenzamide?
2-[3-[[4-(imidazol-1-ylmethyl)benzoyl]amino]prop-1-ynyl]-N-methylbenzamide has a molecular weight of 372.43 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-(imidazol-1-ylmethyl)benzoyl]amino]prop-1-ynyl]-N-methylbenzamide is sourced from PubChem (CID 90550227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).