3-methyl-1-[4-(2-methyl-1-propan-2-ylbenzimidazole-5-carbonyl)piperazin-1-yl]butan-1-one

C21H30N4O2 — CID 110800921

IUPAC3-methyl-1-[4-(2-methyl-1-propan-2-ylbenzimidazole-5-carbonyl)piperazin-1-yl]butan-1-one
SMILESCc1nc2cc(C(=O)N3CCN(C(=O)CC(C)C)CC3)ccc2n1C(C)C
InChIInChI=1S/C21H30N4O2/c1-14(2)12-20(26)23-8-10-24(11-9-23)21(27)17-6-7-19-18(13-17)22-16(5)25(19)15(3)4/h6-7,13-15H,8-12H2,1-5H3
InChIKeyDUNDJBPASODYOY-UHFFFAOYSA-N
MW370.50 g/mol
LogP3.26
Rot. Bonds4

About 3-methyl-1-[4-(2-methyl-1-propan-2-ylbenzimidazole-5-carbonyl)piperazin-1-yl]butan-1-one

3-methyl-1-[4-(2-methyl-1-propan-2-ylbenzimidazole-5-carbonyl)piperazin-1-yl]butan-1-one (PubChem CID 110800921) has the molecular formula C21H30N4O2 and a molecular weight of 370.50 g/mol. Its IUPAC name is 3-methyl-1-[4-(2-methyl-1-propan-2-ylbenzimidazole-5-carbonyl)piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name3-methyl-1-[4-(2-methyl-1-propan-2-ylbenzimidazole-5-carbonyl)piperazin-1-yl]butan-1-one
PubChem CID110800921
Molecular FormulaC21H30N4O2
Molecular Weight370.50 g/mol
Exact Mass370.24
IUPAC Name3-methyl-1-[4-(2-methyl-1-propan-2-ylbenzimidazole-5-carbonyl)piperazin-1-yl]butan-1-one
SMILESCc1nc2cc(C(=O)N3CCN(C(=O)CC(C)C)CC3)ccc2n1C(C)C
InChIInChI=1S/C21H30N4O2/c1-14(2)12-20(26)23-8-10-24(11-9-23)21(27)17-6-7-19-18(13-17)22-16(5)25(19)15(3)4/h6-7,13-15H,8-12H2,1-5H3
InChIKeyDUNDJBPASODYOY-UHFFFAOYSA-N
XLogP3.26
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,2-dimethyl-1-[4-(2-methyl-1-propan-2-ylbenzimidazole-5-carbonyl)piperazin-1-yl]propan-1-one
CID 110801500
1-(2-methyl-1-propan-2-ylbenzimidazole-5-carbonyl)piperidine-4-carboxamide
CID 110765911
3-methyl-1-[4-(4-methylbenzoyl)piperazin-1-yl]butan-1-one
CID 110365425
4-(2-methyl-1-propan-2-ylbenzimidazol-5-yl)-4-oxobutanoic acid
CID 82502143
1-(2-methyl-1-propan-2-ylbenzimidazol-5-yl)-2-(propan-2-ylamino)ethanone
CID 96679913
[4-(1,2-dimethylbenzimidazole-5-carbonyl)piperazin-1-yl]-phenylmethanone
CID 110802064
[2-(piperazin-1-ylmethyl)-1-propan-2-ylbenzimidazol-5-yl]-pyrrolidin-1-ylmethanone
CID 53214129
3-methyl-1-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]butan-1-one
CID 108533814
1-[4-(1-methyl-2-propan-2-ylbenzimidazole-5-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 110805835
2-methyl-1-pentan-3-ylbenzimidazole-5-carboxylic acid
CID 43322906
3-methyl-1-[4-(4-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]butan-1-one
CID 110800909
1-[4-(2-methyl-1-phenylbenzimidazole-5-carbonyl)piperazin-1-yl]ethanone
CID 34838428

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[4-(2-methyl-1-propan-2-ylbenzimidazole-5-carbonyl)piperazin-1-yl]butan-1-one?
The IUPAC name of 3-methyl-1-[4-(2-methyl-1-propan-2-ylbenzimidazole-5-carbonyl)piperazin-1-yl]butan-1-one (CID 110800921) is 3-methyl-1-[4-(2-methyl-1-propan-2-ylbenzimidazole-5-carbonyl)piperazin-1-yl]butan-1-one.
What is the SMILES notation for 3-methyl-1-[4-(2-methyl-1-propan-2-ylbenzimidazole-5-carbonyl)piperazin-1-yl]butan-1-one?
The canonical SMILES for 3-methyl-1-[4-(2-methyl-1-propan-2-ylbenzimidazole-5-carbonyl)piperazin-1-yl]butan-1-one is Cc1nc2cc(C(=O)N3CCN(C(=O)CC(C)C)CC3)ccc2n1C(C)C.
What is the InChIKey of 3-methyl-1-[4-(2-methyl-1-propan-2-ylbenzimidazole-5-carbonyl)piperazin-1-yl]butan-1-one?
The InChIKey is DUNDJBPASODYOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2/c1-14(2)12-20(26)23-8-10-24(11-9-23)21(27)17-6-7-19-18(13-17)22-16(5)25(19)15(3)4/h6-7,13-15H,8-12H2,1-5H3.
What are the key properties of 3-methyl-1-[4-(2-methyl-1-propan-2-ylbenzimidazole-5-carbonyl)piperazin-1-yl]butan-1-one?
3-methyl-1-[4-(2-methyl-1-propan-2-ylbenzimidazole-5-carbonyl)piperazin-1-yl]butan-1-one has a molecular weight of 370.50 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[4-(2-methyl-1-propan-2-ylbenzimidazole-5-carbonyl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 110800921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).