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

C21H32N6O — CID 175826587

IUPAC2-(3-methylbutyl)-4-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]benzimidazole-1-carboxamide
SMILESCC(C)CCc1nc2c(N3CC(N4CCN(C)CC4)C3)cccc2n1C(N)=O
InChIInChI=1S/C21H32N6O/c1-15(2)7-8-19-23-20-17(5-4-6-18(20)27(19)21(22)28)26-13-16(14-26)25-11-9-24(3)10-12-25/h4-6,15-16H,7-14H2,1-3H3,(H2,22,28)
InChIKeyXPQXPBKVYGYTCP-UHFFFAOYSA-N
MW384.53 g/mol
LogP1.99
Rot. Bonds5

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

2-(3-methylbutyl)-4-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]benzimidazole-1-carboxamide (PubChem CID 175826587) has the molecular formula C21H32N6O and a molecular weight of 384.53 g/mol. Its IUPAC name is 2-(3-methylbutyl)-4-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]benzimidazole-1-carboxamide.

Molecular Properties

Compound Name2-(3-methylbutyl)-4-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]benzimidazole-1-carboxamide
PubChem CID175826587
Molecular FormulaC21H32N6O
Molecular Weight384.53 g/mol
Exact Mass384.26
IUPAC Name2-(3-methylbutyl)-4-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]benzimidazole-1-carboxamide
SMILESCC(C)CCc1nc2c(N3CC(N4CCN(C)CC4)C3)cccc2n1C(N)=O
InChIInChI=1S/C21H32N6O/c1-15(2)7-8-19-23-20-17(5-4-6-18(20)27(19)21(22)28)26-13-16(14-26)25-11-9-24(3)10-12-25/h4-6,15-16H,7-14H2,1-3H3,(H2,22,28)
InChIKeyXPQXPBKVYGYTCP-UHFFFAOYSA-N
XLogP1.99
TPSA70.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.53
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(3-methylbutyl)-4-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]benzimidazole-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-(1-methylazetidin-3-yl)piperazin-1-yl]-2-(3-methylbutyl)benzimidazole-1-carboxamide
CID 175826611
2-(3-methylbutyl)-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxamide
CID 175826613
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
1-(4-methylpentyl)-2-propylbenzimidazole-4-carboxylic acid
CID 115543581
3-methyl-6-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]pyridazine
CID 126891751
2-methyl-5-naphthalen-1-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;oxalic acid
CID 155345654
2,3-bis(3-methylbutyl)benzimidazole-5-carboxamide;dihydrochloride
CID 172818136
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-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]benzimidazole-1-carboxamide?
The IUPAC name of 2-(3-methylbutyl)-4-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]benzimidazole-1-carboxamide (CID 175826587) is 2-(3-methylbutyl)-4-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]benzimidazole-1-carboxamide.
What is the SMILES notation for 2-(3-methylbutyl)-4-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]benzimidazole-1-carboxamide?
The canonical SMILES for 2-(3-methylbutyl)-4-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]benzimidazole-1-carboxamide is CC(C)CCc1nc2c(N3CC(N4CCN(C)CC4)C3)cccc2n1C(N)=O.
What is the InChIKey of 2-(3-methylbutyl)-4-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]benzimidazole-1-carboxamide?
The InChIKey is XPQXPBKVYGYTCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6O/c1-15(2)7-8-19-23-20-17(5-4-6-18(20)27(19)21(22)28)26-13-16(14-26)25-11-9-24(3)10-12-25/h4-6,15-16H,7-14H2,1-3H3,(H2,22,28).
What are the key properties of 2-(3-methylbutyl)-4-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]benzimidazole-1-carboxamide?
2-(3-methylbutyl)-4-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]benzimidazole-1-carboxamide has a molecular weight of 384.53 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutyl)-4-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]benzimidazole-1-carboxamide is sourced from PubChem (CID 175826587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).