2-(4-benzylpiperidin-1-yl)-1-[4-[(2-phenyl-1H-imidazol-5-yl)methyl]-1,4-diazepan-1-yl]ethanone

C29H37N5O — CID 142710185

IUPAC2-(4-benzylpiperidin-1-yl)-1-[4-[(2-phenyl-1H-imidazol-5-yl)methyl]-1,4-diazepan-1-yl]ethanone
SMILESO=C(CN1CCC(Cc2ccccc2)CC1)N1CCCN(Cc2cnc(-c3ccccc3)[nH]2)CC1
InChIInChI=1S/C29H37N5O/c35-28(23-33-16-12-25(13-17-33)20-24-8-3-1-4-9-24)34-15-7-14-32(18-19-34)22-27-21-30-29(31-27)26-10-5-2-6-11-26/h1-6,8-11,21,25H,7,12-20,22-23H2,(H,30,31)
InChIKeyPXTJCSHSGIAXNF-UHFFFAOYSA-N
MW471.65 g/mol
LogP4.07
Rot. Bonds7

About 2-(4-benzylpiperidin-1-yl)-1-[4-[(2-phenyl-1H-imidazol-5-yl)methyl]-1,4-diazepan-1-yl]ethanone

2-(4-benzylpiperidin-1-yl)-1-[4-[(2-phenyl-1H-imidazol-5-yl)methyl]-1,4-diazepan-1-yl]ethanone (PubChem CID 142710185) has the molecular formula C29H37N5O and a molecular weight of 471.65 g/mol. Its IUPAC name is 2-(4-benzylpiperidin-1-yl)-1-[4-[(2-phenyl-1H-imidazol-5-yl)methyl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-benzylpiperidin-1-yl)-1-[4-[(2-phenyl-1H-imidazol-5-yl)methyl]-1,4-diazepan-1-yl]ethanone
PubChem CID142710185
Molecular FormulaC29H37N5O
Molecular Weight471.65 g/mol
Exact Mass471.30
IUPAC Name2-(4-benzylpiperidin-1-yl)-1-[4-[(2-phenyl-1H-imidazol-5-yl)methyl]-1,4-diazepan-1-yl]ethanone
SMILESO=C(CN1CCC(Cc2ccccc2)CC1)N1CCCN(Cc2cnc(-c3ccccc3)[nH]2)CC1
InChIInChI=1S/C29H37N5O/c35-28(23-33-16-12-25(13-17-33)20-24-8-3-1-4-9-24)34-15-7-14-32(18-19-34)22-27-21-30-29(31-27)26-10-5-2-6-11-26/h1-6,8-11,21,25H,7,12-20,22-23H2,(H,30,31)
InChIKeyPXTJCSHSGIAXNF-UHFFFAOYSA-N
XLogP4.07
TPSA55.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.65
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-acetylpiperazin-1-yl)-2-(4-benzylpiperidin-1-yl)ethanone
CID 46157809
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1-(4-benzylpiperidin-1-yl)-2-[4-[2-(2-phenylimidazol-1-yl)ethyl]piperazin-1-yl]ethanone
CID 90560742
1-(4-benzylpiperidin-1-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)ethanone
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2-(azepan-1-yl)-1-(4-benzylpiperazin-1-yl)ethanone
CID 109002010
5-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-(4-chlorophenyl)-1H-pyrimidin-6-one
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1-(4-benzylpiperidin-1-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 653752
1-(4-benzylpiperidin-1-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]ethanone
CID 8004165
4-[(2-phenyl-1H-imidazol-5-yl)methyl]-1,4-oxazepane;bis(2,2,2-trifluoroacetic acid)
CID 154886331
2-[2-[4-[(2-phenyl-1H-imidazol-5-yl)methyl]piperazin-1-yl]ethoxy]ethanol
CID 29022137
1-(azepan-1-yl)-2-(4-benzylpiperazin-1-yl)ethanone chloride
CID 53350851
1-(4-benzylpiperidin-1-yl)-3-pyrrolidin-1-ylpropane-1,3-dione
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Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperidin-1-yl)-1-[4-[(2-phenyl-1H-imidazol-5-yl)methyl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-(4-benzylpiperidin-1-yl)-1-[4-[(2-phenyl-1H-imidazol-5-yl)methyl]-1,4-diazepan-1-yl]ethanone (CID 142710185) is 2-(4-benzylpiperidin-1-yl)-1-[4-[(2-phenyl-1H-imidazol-5-yl)methyl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-(4-benzylpiperidin-1-yl)-1-[4-[(2-phenyl-1H-imidazol-5-yl)methyl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-(4-benzylpiperidin-1-yl)-1-[4-[(2-phenyl-1H-imidazol-5-yl)methyl]-1,4-diazepan-1-yl]ethanone is O=C(CN1CCC(Cc2ccccc2)CC1)N1CCCN(Cc2cnc(-c3ccccc3)[nH]2)CC1.
What is the InChIKey of 2-(4-benzylpiperidin-1-yl)-1-[4-[(2-phenyl-1H-imidazol-5-yl)methyl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is PXTJCSHSGIAXNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O/c35-28(23-33-16-12-25(13-17-33)20-24-8-3-1-4-9-24)34-15-7-14-32(18-19-34)22-27-21-30-29(31-27)26-10-5-2-6-11-26/h1-6,8-11,21,25H,7,12-20,22-23H2,(H,30,31).
What are the key properties of 2-(4-benzylpiperidin-1-yl)-1-[4-[(2-phenyl-1H-imidazol-5-yl)methyl]-1,4-diazepan-1-yl]ethanone?
2-(4-benzylpiperidin-1-yl)-1-[4-[(2-phenyl-1H-imidazol-5-yl)methyl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 471.65 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperidin-1-yl)-1-[4-[(2-phenyl-1H-imidazol-5-yl)methyl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 142710185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).