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

C29H34N2O2 — CID 10551204

IUPAC1-[4-(2-benzhydryloxyethyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one
SMILESO=C(CCc1ccccc1)N1CCCN(CCOC(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C29H34N2O2/c32-28(18-17-25-11-4-1-5-12-25)31-20-10-19-30(21-22-31)23-24-33-29(26-13-6-2-7-14-26)27-15-8-3-9-16-27/h1-9,11-16,29H,10,17-24H2
InChIKeyHOITYYKOSPELJW-UHFFFAOYSA-N
MW442.60 g/mol
LogP4.96
Rot. Bonds9

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

1-[4-(2-benzhydryloxyethyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one (PubChem CID 10551204) has the molecular formula C29H34N2O2 and a molecular weight of 442.60 g/mol. Its IUPAC name is 1-[4-(2-benzhydryloxyethyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-[4-(2-benzhydryloxyethyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one
PubChem CID10551204
Molecular FormulaC29H34N2O2
Molecular Weight442.60 g/mol
Exact Mass442.26
IUPAC Name1-[4-(2-benzhydryloxyethyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one
SMILESO=C(CCc1ccccc1)N1CCCN(CCOC(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C29H34N2O2/c32-28(18-17-25-11-4-1-5-12-25)31-20-10-19-30(21-22-31)23-24-33-29(26-13-6-2-7-14-26)27-15-8-3-9-16-27/h1-9,11-16,29H,10,17-24H2
InChIKeyHOITYYKOSPELJW-UHFFFAOYSA-N
XLogP4.96
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.60
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[4-(2-benzhydryloxyethyl)-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-bromoethyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one
CID 80665528
1-[4-(2-chloroethyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one
CID 63393576
1-[4-(2-benzhydryloxyethyl)piperazin-1-yl]-3-(furan-2-yl)propan-1-one
CID 10693347
1-(2-benzhydryloxyethyl)azetidine
CID 23275348
1-[4-(3-hydroxypropyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one
CID 111916363
1-(2-benzhydryloxyethyl)-4-[3-(4-nitrophenyl)propyl]piperazine;1-[4-(2-benzhydryloxyethyl)piperazin-1-yl]-3-(4-nitrophenyl)propan-1-one;4-[3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]propyl]aniline
CID 157421414
1-[4-(3-oxo-3-piperazin-1-ylpropyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one;hydrochloride
CID 120981256
3-phenyl-1-[4-(2-pyridin-2-ylethyl)-1,4-diazepan-1-yl]propan-1-one
CID 71923297
1-[4-[(2R)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 95311755
1-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 113073687
1-(4-benzhydrylpiperazin-1-yl)-3-phenylpropan-1-one
CID 2849742
1-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 113073570

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-benzhydryloxyethyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one?
The IUPAC name of 1-[4-(2-benzhydryloxyethyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one (CID 10551204) is 1-[4-(2-benzhydryloxyethyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one.
What is the SMILES notation for 1-[4-(2-benzhydryloxyethyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one?
The canonical SMILES for 1-[4-(2-benzhydryloxyethyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one is O=C(CCc1ccccc1)N1CCCN(CCOC(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 1-[4-(2-benzhydryloxyethyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one?
The InChIKey is HOITYYKOSPELJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O2/c32-28(18-17-25-11-4-1-5-12-25)31-20-10-19-30(21-22-31)23-24-33-29(26-13-6-2-7-14-26)27-15-8-3-9-16-27/h1-9,11-16,29H,10,17-24H2.
What are the key properties of 1-[4-(2-benzhydryloxyethyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one?
1-[4-(2-benzhydryloxyethyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one has a molecular weight of 442.60 g/mol, XLogP of 4.96, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-benzhydryloxyethyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 10551204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).