1-(4-benzyl-1,4-diazepan-1-yl)-3-cyclopentylpropan-1-one

C20H30N2O — CID 23768554

IUPAC1-(4-benzyl-1,4-diazepan-1-yl)-3-cyclopentylpropan-1-one
SMILESO=C(CCC1CCCC1)N1CCCN(Cc2ccccc2)CC1
InChIInChI=1S/C20H30N2O/c23-20(12-11-18-7-4-5-8-18)22-14-6-13-21(15-16-22)17-19-9-2-1-3-10-19/h1-3,9-10,18H,4-8,11-17H2
InChIKeyHJXODZMICBSNJR-UHFFFAOYSA-N
MW314.47 g/mol
LogP3.69
Rot. Bonds5

About 1-(4-benzyl-1,4-diazepan-1-yl)-3-cyclopentylpropan-1-one

1-(4-benzyl-1,4-diazepan-1-yl)-3-cyclopentylpropan-1-one (PubChem CID 23768554) has the molecular formula C20H30N2O and a molecular weight of 314.47 g/mol. Its IUPAC name is 1-(4-benzyl-1,4-diazepan-1-yl)-3-cyclopentylpropan-1-one.

Molecular Properties

Compound Name1-(4-benzyl-1,4-diazepan-1-yl)-3-cyclopentylpropan-1-one
PubChem CID23768554
Molecular FormulaC20H30N2O
Molecular Weight314.47 g/mol
Exact Mass314.24
IUPAC Name1-(4-benzyl-1,4-diazepan-1-yl)-3-cyclopentylpropan-1-one
SMILESO=C(CCC1CCCC1)N1CCCN(Cc2ccccc2)CC1
InChIInChI=1S/C20H30N2O/c23-20(12-11-18-7-4-5-8-18)22-14-6-13-21(15-16-22)17-19-9-2-1-3-10-19/h1-3,9-10,18H,4-8,11-17H2
InChIKeyHJXODZMICBSNJR-UHFFFAOYSA-N
XLogP3.69
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-(1-benzylpiperidin-4-yl)piperazin-1-yl]-3-cyclopentylpropan-1-one;oxalic acid
CID 90483423
1-(4-benzylpiperazin-1-yl)-3-(1-propylpiperidin-3-yl)propan-1-one
CID 45196701
4-[[4-(3-cyclopentylpropanoyl)piperazin-1-yl]methyl]benzamide
CID 34429507
1-(4-benzylpiperazin-1-yl)-3-[(3R)-1-[(4-methoxyphenyl)methyl]piperidin-3-yl]propan-1-one
CID 28767056
1-(4-benzylpiperazin-1-yl)-3-[1-[(2-methylphenyl)methyl]piperidin-3-yl]propan-1-one
CID 45184042
1-(4-benzylpiperazin-1-yl)-3-[1-(pyridin-3-ylmethyl)piperidin-3-yl]propan-1-one
CID 45189885
2-[3-(4-benzyl-1,4-diazepan-1-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 51279435
1-(4-benzylpiperazin-1-yl)-3-[(3R)-1-(2-fluorobenzoyl)piperidin-3-yl]propan-1-one
CID 26398707
3-cyclopentyl-1-[4-(3-cyclopentylpropanoyl)-1,4-diazepan-1-yl]propan-1-one
CID 5202328
3-(1-benzylazepan-4-yl)propanoic acid
CID 82624039
(4-benzyl-1,4-diazepan-1-yl)-cyclopentylmethanone
CID 23939190
3-cyclopentyl-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]propan-1-one
CID 796434

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzyl-1,4-diazepan-1-yl)-3-cyclopentylpropan-1-one?
The IUPAC name of 1-(4-benzyl-1,4-diazepan-1-yl)-3-cyclopentylpropan-1-one (CID 23768554) is 1-(4-benzyl-1,4-diazepan-1-yl)-3-cyclopentylpropan-1-one.
What is the SMILES notation for 1-(4-benzyl-1,4-diazepan-1-yl)-3-cyclopentylpropan-1-one?
The canonical SMILES for 1-(4-benzyl-1,4-diazepan-1-yl)-3-cyclopentylpropan-1-one is O=C(CCC1CCCC1)N1CCCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-(4-benzyl-1,4-diazepan-1-yl)-3-cyclopentylpropan-1-one?
The InChIKey is HJXODZMICBSNJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O/c23-20(12-11-18-7-4-5-8-18)22-14-6-13-21(15-16-22)17-19-9-2-1-3-10-19/h1-3,9-10,18H,4-8,11-17H2.
What are the key properties of 1-(4-benzyl-1,4-diazepan-1-yl)-3-cyclopentylpropan-1-one?
1-(4-benzyl-1,4-diazepan-1-yl)-3-cyclopentylpropan-1-one has a molecular weight of 314.47 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzyl-1,4-diazepan-1-yl)-3-cyclopentylpropan-1-one is sourced from PubChem (CID 23768554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).