1-[4-(2-chloroethyl)-1,4-diazepan-1-yl]-2-(2-chlorophenyl)ethanone

C15H20Cl2N2O — CID 63394834

IUPAC1-[4-(2-chloroethyl)-1,4-diazepan-1-yl]-2-(2-chlorophenyl)ethanone
SMILESO=C(Cc1ccccc1Cl)N1CCCN(CCCl)CC1
InChIInChI=1S/C15H20Cl2N2O/c16-6-9-18-7-3-8-19(11-10-18)15(20)12-13-4-1-2-5-14(13)17/h1-2,4-5H,3,6-12H2
InChIKeyDPQOMBQJGRPGAH-UHFFFAOYSA-N
MW315.24 g/mol
LogP2.66
Rot. Bonds4

About 1-[4-(2-chloroethyl)-1,4-diazepan-1-yl]-2-(2-chlorophenyl)ethanone

1-[4-(2-chloroethyl)-1,4-diazepan-1-yl]-2-(2-chlorophenyl)ethanone (PubChem CID 63394834) has the molecular formula C15H20Cl2N2O and a molecular weight of 315.24 g/mol. Its IUPAC name is 1-[4-(2-chloroethyl)-1,4-diazepan-1-yl]-2-(2-chlorophenyl)ethanone.

Molecular Properties

Compound Name1-[4-(2-chloroethyl)-1,4-diazepan-1-yl]-2-(2-chlorophenyl)ethanone
PubChem CID63394834
Molecular FormulaC15H20Cl2N2O
Molecular Weight315.24 g/mol
Exact Mass314.10
IUPAC Name1-[4-(2-chloroethyl)-1,4-diazepan-1-yl]-2-(2-chlorophenyl)ethanone
SMILESO=C(Cc1ccccc1Cl)N1CCCN(CCCl)CC1
InChIInChI=1S/C15H20Cl2N2O/c16-6-9-18-7-3-8-19(11-10-18)15(20)12-13-4-1-2-5-14(13)17/h1-2,4-5H,3,6-12H2
InChIKeyDPQOMBQJGRPGAH-UHFFFAOYSA-N
XLogP2.66
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.24
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-[4-[2-(2-chlorophenyl)acetyl]-1,4-diazepan-1-yl]pentan-1-one
CID 110797231
1-[4-(2-chloroethyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one
CID 63393576
[4-(2-chloroethyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 63394874
3-amino-1-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]propan-1-one
CID 119306662
2-(2-chlorophenyl)-1-[4-(1-methylpiperidin-4-yl)-1,4-diazepan-1-yl]ethanone
CID 138382667
3-(2-chlorophenyl)-1-[4-(3-hydroxy-3-methylbutyl)-1,4-diazepan-1-yl]propan-1-one
CID 137341785
2-(2-chlorophenyl)-1-(1,4-oxazepan-4-yl)ethanone
CID 134160663
2-(2-chlorophenyl)-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethanone
CID 60590696
1-[4-(2-amino-2-methylpropyl)piperazin-1-yl]-2-(2-chlorophenyl)ethanone
CID 120848013
4-[[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]methyl]benzonitrile
CID 27755112
1-[4-(2-chloroethyl)-1,4-diazepan-1-yl]-2-(3,4-dimethylphenyl)ethanone
CID 63394276
1-[4-(chloromethyl)piperidin-1-yl]-2-(2-chlorophenyl)ethanone
CID 63397989

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-chloroethyl)-1,4-diazepan-1-yl]-2-(2-chlorophenyl)ethanone?
The IUPAC name of 1-[4-(2-chloroethyl)-1,4-diazepan-1-yl]-2-(2-chlorophenyl)ethanone (CID 63394834) is 1-[4-(2-chloroethyl)-1,4-diazepan-1-yl]-2-(2-chlorophenyl)ethanone.
What is the SMILES notation for 1-[4-(2-chloroethyl)-1,4-diazepan-1-yl]-2-(2-chlorophenyl)ethanone?
The canonical SMILES for 1-[4-(2-chloroethyl)-1,4-diazepan-1-yl]-2-(2-chlorophenyl)ethanone is O=C(Cc1ccccc1Cl)N1CCCN(CCCl)CC1.
What is the InChIKey of 1-[4-(2-chloroethyl)-1,4-diazepan-1-yl]-2-(2-chlorophenyl)ethanone?
The InChIKey is DPQOMBQJGRPGAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20Cl2N2O/c16-6-9-18-7-3-8-19(11-10-18)15(20)12-13-4-1-2-5-14(13)17/h1-2,4-5H,3,6-12H2.
What are the key properties of 1-[4-(2-chloroethyl)-1,4-diazepan-1-yl]-2-(2-chlorophenyl)ethanone?
1-[4-(2-chloroethyl)-1,4-diazepan-1-yl]-2-(2-chlorophenyl)ethanone has a molecular weight of 315.24 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-chloroethyl)-1,4-diazepan-1-yl]-2-(2-chlorophenyl)ethanone is sourced from PubChem (CID 63394834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).