1-[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one

C21H27N5O — CID 72847798

IUPAC1-[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one
SMILESCc1nccn1CCCC(=O)N1CCCC(Cc2nc3ccccc3[nH]2)C1
InChIInChI=1S/C21H27N5O/c1-16-22-10-13-25(16)11-5-9-21(27)26-12-4-6-17(15-26)14-20-23-18-7-2-3-8-19(18)24-20/h2-3,7-8,10,13,17H,4-6,9,11-12,14-15H2,1H3,(H,23,24)
InChIKeySKYMXEUAFZUGGR-UHFFFAOYSA-N
MW365.48 g/mol
LogP3.33
Rot. Bonds6

About 1-[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one

1-[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one (PubChem CID 72847798) has the molecular formula C21H27N5O and a molecular weight of 365.48 g/mol. Its IUPAC name is 1-[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one.

Molecular Properties

Compound Name1-[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one
PubChem CID72847798
Molecular FormulaC21H27N5O
Molecular Weight365.48 g/mol
Exact Mass365.22
IUPAC Name1-[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one
SMILESCc1nccn1CCCC(=O)N1CCCC(Cc2nc3ccccc3[nH]2)C1
InChIInChI=1S/C21H27N5O/c1-16-22-10-13-25(16)11-5-9-21(27)26-12-4-6-17(15-26)14-20-23-18-7-2-3-8-19(18)24-20/h2-3,7-8,10,13,17H,4-6,9,11-12,14-15H2,1H3,(H,23,24)
InChIKeySKYMXEUAFZUGGR-UHFFFAOYSA-N
XLogP3.33
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one 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

1-[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-3-(2-ethylimidazol-1-yl)propan-1-one
CID 70775945
1-[(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-3-pyridin-2-ylpropan-1-one
CID 96581228
1-[(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one
CID 97123728
1-[(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 95872428
3-(1H-benzimidazol-2-yl)-1-[(3S)-3-[(6-chloro-1H-benzimidazol-2-yl)methyl]piperidin-1-yl]propan-1-one
CID 92627755
1-[(3S)-3-[(3-methoxyphenoxy)methyl]piperidin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one
CID 96573973
4-(2-methylimidazol-1-yl)-1-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]butan-1-one
CID 95788736
2-(1H-benzimidazol-2-yl)-1-[3-(methylsulfonylmethyl)piperidin-1-yl]ethanone
CID 121499720
1-[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 97128087
2-[[3-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]methyl]-1H-benzimidazole
CID 46981224
5-[2-[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione
CID 70787291
2-(2-methylimidazol-1-yl)-1-[3-(pyridin-2-ylmethyl)piperidin-1-yl]ethanone
CID 127246352

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one?
The IUPAC name of 1-[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one (CID 72847798) is 1-[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one.
What is the SMILES notation for 1-[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one?
The canonical SMILES for 1-[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one is Cc1nccn1CCCC(=O)N1CCCC(Cc2nc3ccccc3[nH]2)C1.
What is the InChIKey of 1-[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one?
The InChIKey is SKYMXEUAFZUGGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O/c1-16-22-10-13-25(16)11-5-9-21(27)26-12-4-6-17(15-26)14-20-23-18-7-2-3-8-19(18)24-20/h2-3,7-8,10,13,17H,4-6,9,11-12,14-15H2,1H3,(H,23,24).
What are the key properties of 1-[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one?
1-[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one has a molecular weight of 365.48 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one is sourced from PubChem (CID 72847798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).