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

C16H23ClN2O — CID 63394698

IUPAC[4-(2-chloroethyl)-1,4-diazepan-1-yl]-(3,4-dimethylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCCN(CCCl)CC2)cc1C
InChIInChI=1S/C16H23ClN2O/c1-13-4-5-15(12-14(13)2)16(20)19-8-3-7-18(9-6-17)10-11-19/h4-5,12H,3,6-11H2,1-2H3
InChIKeyLZIJPIPEJYDZRM-UHFFFAOYSA-N
MW294.83 g/mol
LogP2.69
Rot. Bonds3

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

[4-(2-chloroethyl)-1,4-diazepan-1-yl]-(3,4-dimethylphenyl)methanone (PubChem CID 63394698) has the molecular formula C16H23ClN2O and a molecular weight of 294.83 g/mol. Its IUPAC name is [4-(2-chloroethyl)-1,4-diazepan-1-yl]-(3,4-dimethylphenyl)methanone.

Molecular Properties

Compound Name[4-(2-chloroethyl)-1,4-diazepan-1-yl]-(3,4-dimethylphenyl)methanone
PubChem CID63394698
Molecular FormulaC16H23ClN2O
Molecular Weight294.83 g/mol
Exact Mass294.15
IUPAC Name[4-(2-chloroethyl)-1,4-diazepan-1-yl]-(3,4-dimethylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCCN(CCCl)CC2)cc1C
InChIInChI=1S/C16H23ClN2O/c1-13-4-5-15(12-14(13)2)16(20)19-8-3-7-18(9-6-17)10-11-19/h4-5,12H,3,6-11H2,1-2H3
InChIKeyLZIJPIPEJYDZRM-UHFFFAOYSA-N
XLogP2.69
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.83
LogP ≤ 52.69
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-hydroxy-4-methylphenyl)methanone
CID 63394328
[4-(2-chloroethyl)-1,4-diazepan-1-yl]-(5-methylfuran-3-yl)methanone
CID 114823106
1-[4-(2-chloroethyl)-1,4-diazepan-1-yl]-2-(3,4-dimethylphenyl)ethanone
CID 63394276
[4-(2-chloroethyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 63394874
[4-(2-chloroethyl)-1,4-diazepan-1-yl]-(4-propan-2-ylphenyl)methanone
CID 63394284
2-[4-(3,4-dimethylbenzoyl)-1,4-diazepan-1-yl]-N,N-diethylacetamide
CID 136576533
[4-(2-chloroethyl)-1,4-diazepan-1-yl]-(3,5-dibromophenyl)methanone
CID 107974803
(5-bromothiophen-3-yl)-[4-(2-chloroethyl)-1,4-diazepan-1-yl]methanone
CID 107965875
3-[4-(2-chloroethyl)-1,4-diazepane-1-carbonyl]benzonitrile
CID 63394832
[4-(2-chloroethyl)piperazin-1-yl]-(3-hydroxy-4-methoxyphenyl)methanone
CID 79732443
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]-(3,4-dimethylphenyl)methanone
CID 110646601
[4-(2-chloroethyl)piperazin-1-yl]-(2,4-dimethylphenyl)methanone
CID 63395254

Frequently Asked Questions

What is the IUPAC name of [4-(2-chloroethyl)-1,4-diazepan-1-yl]-(3,4-dimethylphenyl)methanone?
The IUPAC name of [4-(2-chloroethyl)-1,4-diazepan-1-yl]-(3,4-dimethylphenyl)methanone (CID 63394698) is [4-(2-chloroethyl)-1,4-diazepan-1-yl]-(3,4-dimethylphenyl)methanone.
What is the SMILES notation for [4-(2-chloroethyl)-1,4-diazepan-1-yl]-(3,4-dimethylphenyl)methanone?
The canonical SMILES for [4-(2-chloroethyl)-1,4-diazepan-1-yl]-(3,4-dimethylphenyl)methanone is Cc1ccc(C(=O)N2CCCN(CCCl)CC2)cc1C.
What is the InChIKey of [4-(2-chloroethyl)-1,4-diazepan-1-yl]-(3,4-dimethylphenyl)methanone?
The InChIKey is LZIJPIPEJYDZRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O/c1-13-4-5-15(12-14(13)2)16(20)19-8-3-7-18(9-6-17)10-11-19/h4-5,12H,3,6-11H2,1-2H3.
What are the key properties of [4-(2-chloroethyl)-1,4-diazepan-1-yl]-(3,4-dimethylphenyl)methanone?
[4-(2-chloroethyl)-1,4-diazepan-1-yl]-(3,4-dimethylphenyl)methanone has a molecular weight of 294.83 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-chloroethyl)-1,4-diazepan-1-yl]-(3,4-dimethylphenyl)methanone is sourced from PubChem (CID 63394698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).