4-[2-(4-benzylpiperidin-1-yl)propanoyl]-1,4-diazepane-1-carboxamide

C21H32N4O2 — CID 136524901

IUPAC4-[2-(4-benzylpiperidin-1-yl)propanoyl]-1,4-diazepane-1-carboxamide
SMILESCC(C(=O)N1CCCN(C(N)=O)CC1)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C21H32N4O2/c1-17(20(26)24-10-5-11-25(15-14-24)21(22)27)23-12-8-19(9-13-23)16-18-6-3-2-4-7-18/h2-4,6-7,17,19H,5,8-16H2,1H3,(H2,22,27)
InChIKeyZGADSWUWSUZUEO-UHFFFAOYSA-N
MW372.51 g/mol
LogP1.94
Rot. Bonds4

About 4-[2-(4-benzylpiperidin-1-yl)propanoyl]-1,4-diazepane-1-carboxamide

4-[2-(4-benzylpiperidin-1-yl)propanoyl]-1,4-diazepane-1-carboxamide (PubChem CID 136524901) has the molecular formula C21H32N4O2 and a molecular weight of 372.51 g/mol. Its IUPAC name is 4-[2-(4-benzylpiperidin-1-yl)propanoyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-[2-(4-benzylpiperidin-1-yl)propanoyl]-1,4-diazepane-1-carboxamide
PubChem CID136524901
Molecular FormulaC21H32N4O2
Molecular Weight372.51 g/mol
Exact Mass372.25
IUPAC Name4-[2-(4-benzylpiperidin-1-yl)propanoyl]-1,4-diazepane-1-carboxamide
SMILESCC(C(=O)N1CCCN(C(N)=O)CC1)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C21H32N4O2/c1-17(20(26)24-10-5-11-25(15-14-24)21(22)27)23-12-8-19(9-13-23)16-18-6-3-2-4-7-18/h2-4,6-7,17,19H,5,8-16H2,1H3,(H2,22,27)
InChIKeyZGADSWUWSUZUEO-UHFFFAOYSA-N
XLogP1.94
TPSA69.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(azepan-1-yl)-2-(4-benzylpiperidin-1-yl)propan-1-one
CID 13345092
1-[2-(4-benzylpiperidin-1-yl)propanoyl]piperidine-4-carboxylic acid
CID 119349611
(3R)-1-[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]pyrrolidine-3-carboxamide
CID 100840635
2-(4-benzylpiperidin-1-yl)propanoic acid
CID 20986530
2-(4-benzylpiperidin-1-yl)-1-[4-(ethylaminomethyl)piperidin-1-yl]propan-1-one;dihydrochloride
CID 119646213
2-(4-benzylpiperidin-1-yl)-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one
CID 119396797
[(2S)-1-amino-1-oxopropan-2-yl] (2R)-2-(4-benzylpiperidin-1-yl)propanoate
CID 95309429
2-(4-benzylpiperidin-1-yl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]propan-1-one
CID 110023755
(2R)-1-(4-benzylpiperidin-1-yl)-2-[4-(2-chlorobenzoyl)piperazin-1-yl]propan-1-one
CID 34894788
(2S)-2-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-1-piperidin-1-ylpropan-1-one
CID 95648489
1-[2-(4-benzylpiperidin-1-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 119356295
2-(4-benzylpiperidin-1-yl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;dihydrochloride
CID 119540343

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-benzylpiperidin-1-yl)propanoyl]-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-[2-(4-benzylpiperidin-1-yl)propanoyl]-1,4-diazepane-1-carboxamide (CID 136524901) is 4-[2-(4-benzylpiperidin-1-yl)propanoyl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-[2-(4-benzylpiperidin-1-yl)propanoyl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-[2-(4-benzylpiperidin-1-yl)propanoyl]-1,4-diazepane-1-carboxamide is CC(C(=O)N1CCCN(C(N)=O)CC1)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 4-[2-(4-benzylpiperidin-1-yl)propanoyl]-1,4-diazepane-1-carboxamide?
The InChIKey is ZGADSWUWSUZUEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O2/c1-17(20(26)24-10-5-11-25(15-14-24)21(22)27)23-12-8-19(9-13-23)16-18-6-3-2-4-7-18/h2-4,6-7,17,19H,5,8-16H2,1H3,(H2,22,27).
What are the key properties of 4-[2-(4-benzylpiperidin-1-yl)propanoyl]-1,4-diazepane-1-carboxamide?
4-[2-(4-benzylpiperidin-1-yl)propanoyl]-1,4-diazepane-1-carboxamide has a molecular weight of 372.51 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-benzylpiperidin-1-yl)propanoyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 136524901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).