1-(3,4-dimethylphenyl)-4-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]butane-1,4-dione

C25H29N3O2 — CID 108733616

IUPAC1-(3,4-dimethylphenyl)-4-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]butane-1,4-dione
SMILESCc1ccc2nc(C3CCN(C(=O)CCC(=O)c4ccc(C)c(C)c4)CC3)[nH]c2c1
InChIInChI=1S/C25H29N3O2/c1-16-4-7-21-22(14-16)27-25(26-21)19-10-12-28(13-11-19)24(30)9-8-23(29)20-6-5-17(2)18(3)15-20/h4-7,14-15,19H,8-13H2,1-3H3,(H,26,27)
InChIKeyMZKJYMQLDSNGHB-UHFFFAOYSA-N
MW403.53 g/mol
LogP4.86
Rot. Bonds5

About 1-(3,4-dimethylphenyl)-4-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]butane-1,4-dione

1-(3,4-dimethylphenyl)-4-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]butane-1,4-dione (PubChem CID 108733616) has the molecular formula C25H29N3O2 and a molecular weight of 403.53 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-4-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]butane-1,4-dione.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-4-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]butane-1,4-dione
PubChem CID108733616
Molecular FormulaC25H29N3O2
Molecular Weight403.53 g/mol
Exact Mass403.23
IUPAC Name1-(3,4-dimethylphenyl)-4-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]butane-1,4-dione
SMILESCc1ccc2nc(C3CCN(C(=O)CCC(=O)c4ccc(C)c(C)c4)CC3)[nH]c2c1
InChIInChI=1S/C25H29N3O2/c1-16-4-7-21-22(14-16)27-25(26-21)19-10-12-28(13-11-19)24(30)9-8-23(29)20-6-5-17(2)18(3)15-20/h4-7,14-15,19H,8-13H2,1-3H3,(H,26,27)
InChIKeyMZKJYMQLDSNGHB-UHFFFAOYSA-N
XLogP4.86
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(3,4-dimethylphenyl)-4-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]butane-1,4-dione with MolForge

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Related Compounds

1-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]butan-1-one
CID 108733576
N-(4-fluorophenyl)-4-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-4-oxobutanamide
CID 108756922
[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-piperidin-1-ylmethanone
CID 1452977
(3,4-dichlorophenyl)-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]methanone
CID 108756872
1-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-3,3-diphenylpropan-1-one
CID 108733646
2,2-dimethyl-1-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]propan-1-one
CID 1430418
[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 99780038
2-(4-chloro-3,5-dimethylphenoxy)-1-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]ethanone
CID 108756963
1-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-2-(3-methylphenoxy)ethanone
CID 108733624
4-(2-cyclopropyl-3H-benzimidazol-5-yl)-4-oxobutanoic acid
CID 82052773
4-[4-(6-chloro-1H-benzimidazol-2-yl)piperidin-1-yl]-4-oxobutanoate
CID 6985710
(2-methoxyphenyl)-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]methanone
CID 1430066

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-4-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]butane-1,4-dione?
The IUPAC name of 1-(3,4-dimethylphenyl)-4-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]butane-1,4-dione (CID 108733616) is 1-(3,4-dimethylphenyl)-4-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]butane-1,4-dione.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-4-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]butane-1,4-dione?
The canonical SMILES for 1-(3,4-dimethylphenyl)-4-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]butane-1,4-dione is Cc1ccc2nc(C3CCN(C(=O)CCC(=O)c4ccc(C)c(C)c4)CC3)[nH]c2c1.
What is the InChIKey of 1-(3,4-dimethylphenyl)-4-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]butane-1,4-dione?
The InChIKey is MZKJYMQLDSNGHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O2/c1-16-4-7-21-22(14-16)27-25(26-21)19-10-12-28(13-11-19)24(30)9-8-23(29)20-6-5-17(2)18(3)15-20/h4-7,14-15,19H,8-13H2,1-3H3,(H,26,27).
What are the key properties of 1-(3,4-dimethylphenyl)-4-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]butane-1,4-dione?
1-(3,4-dimethylphenyl)-4-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]butane-1,4-dione has a molecular weight of 403.53 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-4-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]butane-1,4-dione is sourced from PubChem (CID 108733616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).