1-[4-[2-(2-chlorophenyl)acetyl]-1,4-diazepan-1-yl]pentan-1-one

C18H25ClN2O2 — CID 110797231

IUPAC1-[4-[2-(2-chlorophenyl)acetyl]-1,4-diazepan-1-yl]pentan-1-one
SMILESCCCCC(=O)N1CCCN(C(=O)Cc2ccccc2Cl)CC1
InChIInChI=1S/C18H25ClN2O2/c1-2-3-9-17(22)20-10-6-11-21(13-12-20)18(23)14-15-7-4-5-8-16(15)19/h4-5,7-8H,2-3,6,9-14H2,1H3
InChIKeyKZUHOQRMVAWHSD-UHFFFAOYSA-N
MW336.86 g/mol
LogP3.13
Rot. Bonds5

About 1-[4-[2-(2-chlorophenyl)acetyl]-1,4-diazepan-1-yl]pentan-1-one

1-[4-[2-(2-chlorophenyl)acetyl]-1,4-diazepan-1-yl]pentan-1-one (PubChem CID 110797231) has the molecular formula C18H25ClN2O2 and a molecular weight of 336.86 g/mol. Its IUPAC name is 1-[4-[2-(2-chlorophenyl)acetyl]-1,4-diazepan-1-yl]pentan-1-one.

Molecular Properties

Compound Name1-[4-[2-(2-chlorophenyl)acetyl]-1,4-diazepan-1-yl]pentan-1-one
PubChem CID110797231
Molecular FormulaC18H25ClN2O2
Molecular Weight336.86 g/mol
Exact Mass336.16
IUPAC Name1-[4-[2-(2-chlorophenyl)acetyl]-1,4-diazepan-1-yl]pentan-1-one
SMILESCCCCC(=O)N1CCCN(C(=O)Cc2ccccc2Cl)CC1
InChIInChI=1S/C18H25ClN2O2/c1-2-3-9-17(22)20-10-6-11-21(13-12-20)18(23)14-15-7-4-5-8-16(15)19/h4-5,7-8H,2-3,6,9-14H2,1H3
InChIKeyKZUHOQRMVAWHSD-UHFFFAOYSA-N
XLogP3.13
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.86
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-1-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]propan-1-one
CID 119306662
7-(2-chlorophenyl)-1-pyrrolidin-1-ylheptan-1-one
CID 155511120
1-[4-[2-(2-methylphenyl)acetyl]-1,4-diazepan-1-yl]butan-1-one
CID 110796698
2-(2-chlorophenyl)-1-(1,4-oxazepan-4-yl)ethanone
CID 134160663
1-[4-(2-chloroethyl)-1,4-diazepan-1-yl]-2-(2-chlorophenyl)ethanone
CID 63394834
1-[4-[(2-chlorophenyl)methylsulfonyl]-1,4-diazepan-1-yl]butan-1-one
CID 110796751
1-(4-phenyl-1,4-diazepan-1-yl)pentan-1-one
CID 110873769
1-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]pentan-1-one
CID 110797192
4-[2-(2-chlorophenyl)acetyl]-N-propan-2-ylpiperazine-1-carboxamide
CID 47079935
2-(2-chlorophenyl)-1-[4-(1-methylpiperidin-4-yl)-1,4-diazepan-1-yl]ethanone
CID 138382667
4-(2-chlorophenyl)-1-[4-[3-(diethylamino)propanoyl]piperazin-1-yl]butan-1-one
CID 110423196
(2S)-2-amino-1-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]propan-1-one
CID 119306660

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(2-chlorophenyl)acetyl]-1,4-diazepan-1-yl]pentan-1-one?
The IUPAC name of 1-[4-[2-(2-chlorophenyl)acetyl]-1,4-diazepan-1-yl]pentan-1-one (CID 110797231) is 1-[4-[2-(2-chlorophenyl)acetyl]-1,4-diazepan-1-yl]pentan-1-one.
What is the SMILES notation for 1-[4-[2-(2-chlorophenyl)acetyl]-1,4-diazepan-1-yl]pentan-1-one?
The canonical SMILES for 1-[4-[2-(2-chlorophenyl)acetyl]-1,4-diazepan-1-yl]pentan-1-one is CCCCC(=O)N1CCCN(C(=O)Cc2ccccc2Cl)CC1.
What is the InChIKey of 1-[4-[2-(2-chlorophenyl)acetyl]-1,4-diazepan-1-yl]pentan-1-one?
The InChIKey is KZUHOQRMVAWHSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN2O2/c1-2-3-9-17(22)20-10-6-11-21(13-12-20)18(23)14-15-7-4-5-8-16(15)19/h4-5,7-8H,2-3,6,9-14H2,1H3.
What are the key properties of 1-[4-[2-(2-chlorophenyl)acetyl]-1,4-diazepan-1-yl]pentan-1-one?
1-[4-[2-(2-chlorophenyl)acetyl]-1,4-diazepan-1-yl]pentan-1-one has a molecular weight of 336.86 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(2-chlorophenyl)acetyl]-1,4-diazepan-1-yl]pentan-1-one is sourced from PubChem (CID 110797231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).