2-(3-methylbutyl)-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxamide

C18H27N5O — CID 175826613

IUPAC2-(3-methylbutyl)-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxamide
SMILESCC(C)CCc1nc2c(N3CCN(C)CC3)cccc2n1C(N)=O
InChIInChI=1S/C18H27N5O/c1-13(2)7-8-16-20-17-14(22-11-9-21(3)10-12-22)5-4-6-15(17)23(16)18(19)24/h4-6,13H,7-12H2,1-3H3,(H2,19,24)
InChIKeyBWZFGFKBOPWDAM-UHFFFAOYSA-N
MW329.45 g/mol
LogP2.30
Rot. Bonds4

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

2-(3-methylbutyl)-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxamide (PubChem CID 175826613) has the molecular formula C18H27N5O and a molecular weight of 329.45 g/mol. Its IUPAC name is 2-(3-methylbutyl)-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxamide.

Molecular Properties

Compound Name2-(3-methylbutyl)-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxamide
PubChem CID175826613
Molecular FormulaC18H27N5O
Molecular Weight329.45 g/mol
Exact Mass329.22
IUPAC Name2-(3-methylbutyl)-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxamide
SMILESCC(C)CCc1nc2c(N3CCN(C)CC3)cccc2n1C(N)=O
InChIInChI=1S/C18H27N5O/c1-13(2)7-8-16-20-17-14(22-11-9-21(3)10-12-22)5-4-6-15(17)23(16)18(19)24/h4-6,13H,7-12H2,1-3H3,(H2,19,24)
InChIKeyBWZFGFKBOPWDAM-UHFFFAOYSA-N
XLogP2.30
TPSA67.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-(1-methylazetidin-3-yl)piperazin-1-yl]-2-(3-methylbutyl)benzimidazole-1-carboxamide
CID 175826611
2-(3-methylbutyl)-4-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]benzimidazole-1-carboxamide
CID 175826587
2-(3-methylbutyl)-4-(4-methyl-3-oxopiperazin-1-yl)benzimidazole-1-carboxamide
CID 175826544
2-(3-cyclopropylprop-2-ynyl)-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxamide
CID 175826462
2-chloro-N-(3-methylbutyl)-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxamide
CID 175826593
2-[3-(4-methoxyphenyl)prop-2-ynyl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxamide
CID 175826586
1,4-dimethyl-2-(3-methylbutyl)benzimidazole
CID 22734749
8-(4-methylpiperazin-1-yl)quinoline
CID 20701166
N-(2-methylpropyl)-4-quinolin-8-ylpiperazine-1-carboxamide
CID 113104125
4-(4-methylpiperazin-1-yl)-N-(2-phenylethyl)benzimidazole-1-carboxamide
CID 156708014
1-methyl-4-pyrrolidin-1-ylbenzotriazole
CID 168513099
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

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutyl)-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxamide?
The IUPAC name of 2-(3-methylbutyl)-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxamide (CID 175826613) is 2-(3-methylbutyl)-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxamide.
What is the SMILES notation for 2-(3-methylbutyl)-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxamide?
The canonical SMILES for 2-(3-methylbutyl)-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxamide is CC(C)CCc1nc2c(N3CCN(C)CC3)cccc2n1C(N)=O.
What is the InChIKey of 2-(3-methylbutyl)-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxamide?
The InChIKey is BWZFGFKBOPWDAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O/c1-13(2)7-8-16-20-17-14(22-11-9-21(3)10-12-22)5-4-6-15(17)23(16)18(19)24/h4-6,13H,7-12H2,1-3H3,(H2,19,24).
What are the key properties of 2-(3-methylbutyl)-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxamide?
2-(3-methylbutyl)-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxamide has a molecular weight of 329.45 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutyl)-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxamide is sourced from PubChem (CID 175826613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).