1-[4-(2-chloroethyl)-1,4-diazepan-1-yl]-2-(3,4-dimethylphenyl)ethanone

C17H25ClN2O — CID 63394276

IUPAC1-[4-(2-chloroethyl)-1,4-diazepan-1-yl]-2-(3,4-dimethylphenyl)ethanone
SMILESCc1ccc(CC(=O)N2CCCN(CCCl)CC2)cc1C
InChIInChI=1S/C17H25ClN2O/c1-14-4-5-16(12-15(14)2)13-17(21)20-8-3-7-19(9-6-18)10-11-20/h4-5,12H,3,6-11,13H2,1-2H3
InChIKeyYVVJCCHKHWPHIM-UHFFFAOYSA-N
MW308.85 g/mol
LogP2.62
Rot. Bonds4

About 1-[4-(2-chloroethyl)-1,4-diazepan-1-yl]-2-(3,4-dimethylphenyl)ethanone

1-[4-(2-chloroethyl)-1,4-diazepan-1-yl]-2-(3,4-dimethylphenyl)ethanone (PubChem CID 63394276) has the molecular formula C17H25ClN2O and a molecular weight of 308.85 g/mol. Its IUPAC name is 1-[4-(2-chloroethyl)-1,4-diazepan-1-yl]-2-(3,4-dimethylphenyl)ethanone.

Molecular Properties

Compound Name1-[4-(2-chloroethyl)-1,4-diazepan-1-yl]-2-(3,4-dimethylphenyl)ethanone
PubChem CID63394276
Molecular FormulaC17H25ClN2O
Molecular Weight308.85 g/mol
Exact Mass308.17
IUPAC Name1-[4-(2-chloroethyl)-1,4-diazepan-1-yl]-2-(3,4-dimethylphenyl)ethanone
SMILESCc1ccc(CC(=O)N2CCCN(CCCl)CC2)cc1C
InChIInChI=1S/C17H25ClN2O/c1-14-4-5-16(12-15(14)2)13-17(21)20-8-3-7-19(9-6-18)10-11-20/h4-5,12H,3,6-11,13H2,1-2H3
InChIKeyYVVJCCHKHWPHIM-UHFFFAOYSA-N
XLogP2.62
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.85
LogP ≤ 52.62
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

[4-(2-chloroethyl)-1,4-diazepan-1-yl]-(3,4-dimethylphenyl)methanone
CID 63394698
methyl 4-[2-(3,4-dimethylphenyl)acetyl]-1,4-diazepane-1-carboxylate
CID 110808832
2-[4-[2-(3,4-dimethylphenyl)acetyl]piperazin-1-yl]acetonitrile
CID 63336888
1-[4-[2-(3,4-dimethylphenyl)acetyl]-1,4-diazepan-1-yl]pentan-1-one
CID 110806763
1-[4-[2-(3,4-dimethylphenyl)acetyl]piperazin-1-yl]propan-1-one
CID 110799856
2-(3,4-dimethylphenyl)-1-(4-ethylsulfonyl-1,4-diazepan-1-yl)ethanone
CID 110810141
2-(4-bromophenyl)-1-[4-(2-chloroethyl)piperazin-1-yl]ethanone
CID 63395536
2-(3-bromophenyl)-1-[4-(2-chloroethyl)piperazin-1-yl]ethanone
CID 63394942
1-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-2-(4-methylphenyl)ethanone
CID 80665628
1-[4-(2-chloroethyl)-1,4-diazepan-1-yl]-2-(2-chlorophenyl)ethanone
CID 63394834
[4-(2-chloroethyl)-1,4-diazepan-1-yl]-(3-hydroxy-4-methylphenyl)methanone
CID 63394328
2-(3,4-dimethylphenyl)-1-(4-propylsulfonyl-1,4-diazepan-1-yl)ethanone
CID 110810266

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-chloroethyl)-1,4-diazepan-1-yl]-2-(3,4-dimethylphenyl)ethanone?
The IUPAC name of 1-[4-(2-chloroethyl)-1,4-diazepan-1-yl]-2-(3,4-dimethylphenyl)ethanone (CID 63394276) is 1-[4-(2-chloroethyl)-1,4-diazepan-1-yl]-2-(3,4-dimethylphenyl)ethanone.
What is the SMILES notation for 1-[4-(2-chloroethyl)-1,4-diazepan-1-yl]-2-(3,4-dimethylphenyl)ethanone?
The canonical SMILES for 1-[4-(2-chloroethyl)-1,4-diazepan-1-yl]-2-(3,4-dimethylphenyl)ethanone is Cc1ccc(CC(=O)N2CCCN(CCCl)CC2)cc1C.
What is the InChIKey of 1-[4-(2-chloroethyl)-1,4-diazepan-1-yl]-2-(3,4-dimethylphenyl)ethanone?
The InChIKey is YVVJCCHKHWPHIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN2O/c1-14-4-5-16(12-15(14)2)13-17(21)20-8-3-7-19(9-6-18)10-11-20/h4-5,12H,3,6-11,13H2,1-2H3.
What are the key properties of 1-[4-(2-chloroethyl)-1,4-diazepan-1-yl]-2-(3,4-dimethylphenyl)ethanone?
1-[4-(2-chloroethyl)-1,4-diazepan-1-yl]-2-(3,4-dimethylphenyl)ethanone has a molecular weight of 308.85 g/mol, XLogP of 2.62, 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-(3,4-dimethylphenyl)ethanone is sourced from PubChem (CID 63394276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).