4-[4-(1-methylazetidin-3-yl)piperazin-1-yl]-2-(3-methylbutyl)benzimidazole-1-carboxamide

C21H32N6O — CID 175826611

IUPAC4-[4-(1-methylazetidin-3-yl)piperazin-1-yl]-2-(3-methylbutyl)benzimidazole-1-carboxamide
SMILESCC(C)CCc1nc2c(N3CCN(C4CN(C)C4)CC3)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)26-11-9-25(10-12-26)16-13-24(3)14-16/h4-6,15-16H,7-14H2,1-3H3,(H2,22,28)
InChIKeyRLNLOJQBLTUCJO-UHFFFAOYSA-N
MW384.53 g/mol
LogP1.99
Rot. Bonds5

About 4-[4-(1-methylazetidin-3-yl)piperazin-1-yl]-2-(3-methylbutyl)benzimidazole-1-carboxamide

4-[4-(1-methylazetidin-3-yl)piperazin-1-yl]-2-(3-methylbutyl)benzimidazole-1-carboxamide (PubChem CID 175826611) has the molecular formula C21H32N6O and a molecular weight of 384.53 g/mol. Its IUPAC name is 4-[4-(1-methylazetidin-3-yl)piperazin-1-yl]-2-(3-methylbutyl)benzimidazole-1-carboxamide.

Molecular Properties

Compound Name4-[4-(1-methylazetidin-3-yl)piperazin-1-yl]-2-(3-methylbutyl)benzimidazole-1-carboxamide
PubChem CID175826611
Molecular FormulaC21H32N6O
Molecular Weight384.53 g/mol
Exact Mass384.26
IUPAC Name4-[4-(1-methylazetidin-3-yl)piperazin-1-yl]-2-(3-methylbutyl)benzimidazole-1-carboxamide
SMILESCC(C)CCc1nc2c(N3CCN(C4CN(C)C4)CC3)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)26-11-9-25(10-12-26)16-13-24(3)14-16/h4-6,15-16H,7-14H2,1-3H3,(H2,22,28)
InChIKeyRLNLOJQBLTUCJO-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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-methylazetidin-3-yl)piperazin-1-yl]-2-(3-methylbutyl)benzimidazole-1-carboxamide?
The IUPAC name of 4-[4-(1-methylazetidin-3-yl)piperazin-1-yl]-2-(3-methylbutyl)benzimidazole-1-carboxamide (CID 175826611) is 4-[4-(1-methylazetidin-3-yl)piperazin-1-yl]-2-(3-methylbutyl)benzimidazole-1-carboxamide.
What is the SMILES notation for 4-[4-(1-methylazetidin-3-yl)piperazin-1-yl]-2-(3-methylbutyl)benzimidazole-1-carboxamide?
The canonical SMILES for 4-[4-(1-methylazetidin-3-yl)piperazin-1-yl]-2-(3-methylbutyl)benzimidazole-1-carboxamide is CC(C)CCc1nc2c(N3CCN(C4CN(C)C4)CC3)cccc2n1C(N)=O.
What is the InChIKey of 4-[4-(1-methylazetidin-3-yl)piperazin-1-yl]-2-(3-methylbutyl)benzimidazole-1-carboxamide?
The InChIKey is RLNLOJQBLTUCJO-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)26-11-9-25(10-12-26)16-13-24(3)14-16/h4-6,15-16H,7-14H2,1-3H3,(H2,22,28).
What are the key properties of 4-[4-(1-methylazetidin-3-yl)piperazin-1-yl]-2-(3-methylbutyl)benzimidazole-1-carboxamide?
4-[4-(1-methylazetidin-3-yl)piperazin-1-yl]-2-(3-methylbutyl)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 4-[4-(1-methylazetidin-3-yl)piperazin-1-yl]-2-(3-methylbutyl)benzimidazole-1-carboxamide is sourced from PubChem (CID 175826611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).