1-[4-(2-chloroethyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one

C16H23ClN2O — CID 63393576

IUPAC1-[4-(2-chloroethyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one
SMILESO=C(CCc1ccccc1)N1CCCN(CCCl)CC1
InChIInChI=1S/C16H23ClN2O/c17-9-12-18-10-4-11-19(14-13-18)16(20)8-7-15-5-2-1-3-6-15/h1-3,5-6H,4,7-14H2
InChIKeyCVNRIDQXXDJORB-UHFFFAOYSA-N
MW294.83 g/mol
LogP2.39
Rot. Bonds5

About 1-[4-(2-chloroethyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one

1-[4-(2-chloroethyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one (PubChem CID 63393576) has the molecular formula C16H23ClN2O and a molecular weight of 294.83 g/mol. Its IUPAC name is 1-[4-(2-chloroethyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-[4-(2-chloroethyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one
PubChem CID63393576
Molecular FormulaC16H23ClN2O
Molecular Weight294.83 g/mol
Exact Mass294.15
IUPAC Name1-[4-(2-chloroethyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one
SMILESO=C(CCc1ccccc1)N1CCCN(CCCl)CC1
InChIInChI=1S/C16H23ClN2O/c17-9-12-18-10-4-11-19(14-13-18)16(20)8-7-15-5-2-1-3-6-15/h1-3,5-6H,4,7-14H2
InChIKeyCVNRIDQXXDJORB-UHFFFAOYSA-N
XLogP2.39
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.83
LogP ≤ 52.39
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-bromoethyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one
CID 80665528
1-[4-(3-hydroxypropyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one
CID 111916363
1-[4-(3-oxo-3-piperazin-1-ylpropyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one;hydrochloride
CID 120981256
1-[4-(2-benzhydryloxyethyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one
CID 10551204
3-phenyl-1-[4-(2-pyridin-2-ylethyl)-1,4-diazepan-1-yl]propan-1-one
CID 71923297
1-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 113073687
[4-(2-chloroethyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 63394874
1-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 113073570
1-[4-(2-chloroethyl)-1,4-diazepan-1-yl]-2-(2-chlorophenyl)ethanone
CID 63394834
1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one
CID 70779237
ethane;1-(4-methylpiperazin-1-yl)-3-phenylpropan-1-one
CID 90907944
2-chloro-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone
CID 12563664

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-chloroethyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one?
The IUPAC name of 1-[4-(2-chloroethyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one (CID 63393576) is 1-[4-(2-chloroethyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one.
What is the SMILES notation for 1-[4-(2-chloroethyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one?
The canonical SMILES for 1-[4-(2-chloroethyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one is O=C(CCc1ccccc1)N1CCCN(CCCl)CC1.
What is the InChIKey of 1-[4-(2-chloroethyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one?
The InChIKey is CVNRIDQXXDJORB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O/c17-9-12-18-10-4-11-19(14-13-18)16(20)8-7-15-5-2-1-3-6-15/h1-3,5-6H,4,7-14H2.
What are the key properties of 1-[4-(2-chloroethyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one?
1-[4-(2-chloroethyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one has a molecular weight of 294.83 g/mol, XLogP of 2.39, 5 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]-3-phenylpropan-1-one is sourced from PubChem (CID 63393576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).