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

C16H23BrN2O — CID 80665528

IUPAC1-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one
SMILESO=C(CCc1ccccc1)N1CCCN(CCBr)CC1
InChIInChI=1S/C16H23BrN2O/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
InChIKeyBQQOLNJHAQXWJQ-UHFFFAOYSA-N
MW339.28 g/mol
LogP2.55
Rot. Bonds5

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

1-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one (PubChem CID 80665528) has the molecular formula C16H23BrN2O and a molecular weight of 339.28 g/mol. Its IUPAC name is 1-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one
PubChem CID80665528
Molecular FormulaC16H23BrN2O
Molecular Weight339.28 g/mol
Exact Mass338.10
IUPAC Name1-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one
SMILESO=C(CCc1ccccc1)N1CCCN(CCBr)CC1
InChIInChI=1S/C16H23BrN2O/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
InChIKeyBQQOLNJHAQXWJQ-UHFFFAOYSA-N
XLogP2.55
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.28
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(2-chloroethyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one
CID 63393576
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
ethane;1-(4-methylpiperazin-1-yl)-3-phenylpropan-1-one
CID 90907944
1-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 113073570
1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one
CID 70779237
1-[4-(oxan-2-ylmethyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one
CID 84586067
3-phenyl-1-(4-propanoylpiperazin-1-yl)propan-1-one
CID 48867078
4-(3-phenylpropanoyl)piperazine-1-carboxamide
CID 57085481

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one?
The IUPAC name of 1-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one (CID 80665528) is 1-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one.
What is the SMILES notation for 1-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one?
The canonical SMILES for 1-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one is O=C(CCc1ccccc1)N1CCCN(CCBr)CC1.
What is the InChIKey of 1-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one?
The InChIKey is BQQOLNJHAQXWJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O/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-bromoethyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one?
1-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one has a molecular weight of 339.28 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 80665528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).