1-[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-3-(2-ethylimidazol-1-yl)propan-1-one

C21H27N5O — CID 70775945

IUPAC1-[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-3-(2-ethylimidazol-1-yl)propan-1-one
SMILESCCc1nccn1CCC(=O)N1CCCC(Cc2nc3ccccc3[nH]2)C1
InChIInChI=1S/C21H27N5O/c1-2-20-22-10-13-25(20)12-9-21(27)26-11-5-6-16(15-26)14-19-23-17-7-3-4-8-18(17)24-19/h3-4,7-8,10,13,16H,2,5-6,9,11-12,14-15H2,1H3,(H,23,24)
InChIKeyBFXUPJHOFXDDCP-UHFFFAOYSA-N
MW365.48 g/mol
LogP3.19
Rot. Bonds6

About 1-[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-3-(2-ethylimidazol-1-yl)propan-1-one

1-[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-3-(2-ethylimidazol-1-yl)propan-1-one (PubChem CID 70775945) 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]-3-(2-ethylimidazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-3-(2-ethylimidazol-1-yl)propan-1-one
PubChem CID70775945
Molecular FormulaC21H27N5O
Molecular Weight365.48 g/mol
Exact Mass365.22
IUPAC Name1-[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-3-(2-ethylimidazol-1-yl)propan-1-one
SMILESCCc1nccn1CCC(=O)N1CCCC(Cc2nc3ccccc3[nH]2)C1
InChIInChI=1S/C21H27N5O/c1-2-20-22-10-13-25(20)12-9-21(27)26-11-5-6-16(15-26)14-19-23-17-7-3-4-8-18(17)24-19/h3-4,7-8,10,13,16H,2,5-6,9,11-12,14-15H2,1H3,(H,23,24)
InChIKeyBFXUPJHOFXDDCP-UHFFFAOYSA-N
XLogP3.19
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 ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one
CID 72847798
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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-[3-[(3-aminopyrazin-2-yl)methyl]piperidin-1-yl]-3-(2-ethylimidazol-1-yl)propan-1-one
CID 110113154
3-(1H-benzimidazol-2-yl)-1-[(3S)-3-[(6-chloro-1H-benzimidazol-2-yl)methyl]piperidin-1-yl]propan-1-one
CID 92627755
6-[(3R)-1-[3-(2-ethylimidazol-1-yl)propanoyl]piperidin-3-yl]-1H-pyrimidin-2-one
CID 124944016
[(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-(3-ethyl-1-methylpyrazol-5-yl)methanone
CID 95219183
3-(2-ethylimidazol-1-yl)-1-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]propan-1-one
CID 70711493
1-[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-2-(3-methoxyphenoxy)ethanone
CID 70741520
[(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-(2-ethoxy-3-pyridinyl)methanone
CID 97136974
1-[(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 95872428
2-(1H-benzimidazol-2-yl)-1-[3-(methylsulfonylmethyl)piperidin-1-yl]ethanone
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Frequently Asked Questions

What is the IUPAC name of 1-[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-3-(2-ethylimidazol-1-yl)propan-1-one?
The IUPAC name of 1-[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-3-(2-ethylimidazol-1-yl)propan-1-one (CID 70775945) is 1-[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-3-(2-ethylimidazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-3-(2-ethylimidazol-1-yl)propan-1-one?
The canonical SMILES for 1-[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-3-(2-ethylimidazol-1-yl)propan-1-one is CCc1nccn1CCC(=O)N1CCCC(Cc2nc3ccccc3[nH]2)C1.
What is the InChIKey of 1-[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-3-(2-ethylimidazol-1-yl)propan-1-one?
The InChIKey is BFXUPJHOFXDDCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O/c1-2-20-22-10-13-25(20)12-9-21(27)26-11-5-6-16(15-26)14-19-23-17-7-3-4-8-18(17)24-19/h3-4,7-8,10,13,16H,2,5-6,9,11-12,14-15H2,1H3,(H,23,24).
What are the key properties of 1-[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-3-(2-ethylimidazol-1-yl)propan-1-one?
1-[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-3-(2-ethylimidazol-1-yl)propan-1-one has a molecular weight of 365.48 g/mol, XLogP of 3.19, 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]-3-(2-ethylimidazol-1-yl)propan-1-one is sourced from PubChem (CID 70775945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).