2-(3-cyclopropylprop-2-ynyl)-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxamide

C19H23N5O — CID 175826462

IUPAC2-(3-cyclopropylprop-2-ynyl)-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxamide
SMILESCN1CCN(c2cccc3c2nc(CC#CC2CC2)n3C(N)=O)CC1
InChIInChI=1S/C19H23N5O/c1-22-10-12-23(13-11-22)15-5-3-6-16-18(15)21-17(24(16)19(20)25)7-2-4-14-8-9-14/h3,5-6,14H,7-13H2,1H3,(H2,20,25)
InChIKeyZHFXCKLYMQLOOH-UHFFFAOYSA-N
MW337.43 g/mol
LogP1.67
Rot. Bonds2

About 2-(3-cyclopropylprop-2-ynyl)-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxamide

2-(3-cyclopropylprop-2-ynyl)-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxamide (PubChem CID 175826462) has the molecular formula C19H23N5O and a molecular weight of 337.43 g/mol. Its IUPAC name is 2-(3-cyclopropylprop-2-ynyl)-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxamide.

Molecular Properties

Compound Name2-(3-cyclopropylprop-2-ynyl)-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxamide
PubChem CID175826462
Molecular FormulaC19H23N5O
Molecular Weight337.43 g/mol
Exact Mass337.19
IUPAC Name2-(3-cyclopropylprop-2-ynyl)-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxamide
SMILESCN1CCN(c2cccc3c2nc(CC#CC2CC2)n3C(N)=O)CC1
InChIInChI=1S/C19H23N5O/c1-22-10-12-23(13-11-22)15-5-3-6-16-18(15)21-17(24(16)19(20)25)7-2-4-14-8-9-14/h3,5-6,14H,7-13H2,1H3,(H2,20,25)
InChIKeyZHFXCKLYMQLOOH-UHFFFAOYSA-N
XLogP1.67
TPSA67.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.43
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(4-methoxyphenyl)prop-2-ynyl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxamide
CID 175826586
2-(3-methylbutyl)-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxamide
CID 175826613
2-(3-methylbutyl)-4-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]benzimidazole-1-carboxamide
CID 175826587
4-[4-(1-methylazetidin-3-yl)piperazin-1-yl]-2-(3-methylbutyl)benzimidazole-1-carboxamide
CID 175826611
2-(3-methylbutyl)-4-(4-methyl-3-oxopiperazin-1-yl)benzimidazole-1-carboxamide
CID 175826544
2-chloro-N-(3-methylbutyl)-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxamide
CID 175826593
tert-butyl 2-[[(4aS,10bS)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate
CID 11855712
8-(4-methylpiperazin-1-yl)quinoline
CID 20701166
2-(4-methylpiperazin-1-yl)benzoyl chloride;hydrochloride
CID 174711988
ethyl 2-[1-(2-cyanoethyl)-4-piperidin-1-ylbenzimidazol-2-yl]acetate
CID 22625839
N,N-dimethyl-8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalene-2-carboxamide
CID 22082789
1-(1,2-dimethylbenzimidazol-4-yl)pyrrolidin-3-ol
CID 168988981

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyclopropylprop-2-ynyl)-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxamide?
The IUPAC name of 2-(3-cyclopropylprop-2-ynyl)-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxamide (CID 175826462) is 2-(3-cyclopropylprop-2-ynyl)-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxamide.
What is the SMILES notation for 2-(3-cyclopropylprop-2-ynyl)-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxamide?
The canonical SMILES for 2-(3-cyclopropylprop-2-ynyl)-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxamide is CN1CCN(c2cccc3c2nc(CC#CC2CC2)n3C(N)=O)CC1.
What is the InChIKey of 2-(3-cyclopropylprop-2-ynyl)-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxamide?
The InChIKey is ZHFXCKLYMQLOOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O/c1-22-10-12-23(13-11-22)15-5-3-6-16-18(15)21-17(24(16)19(20)25)7-2-4-14-8-9-14/h3,5-6,14H,7-13H2,1H3,(H2,20,25).
What are the key properties of 2-(3-cyclopropylprop-2-ynyl)-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxamide?
2-(3-cyclopropylprop-2-ynyl)-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxamide has a molecular weight of 337.43 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyclopropylprop-2-ynyl)-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxamide is sourced from PubChem (CID 175826462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).