3-phenyl-1-[4-(2-pyridin-2-ylethyl)-1,4-diazepan-1-yl]propan-1-one

C21H27N3O — CID 71923297

IUPAC3-phenyl-1-[4-(2-pyridin-2-ylethyl)-1,4-diazepan-1-yl]propan-1-one
SMILESO=C(CCc1ccccc1)N1CCCN(CCc2ccccn2)CC1
InChIInChI=1S/C21H27N3O/c25-21(11-10-19-7-2-1-3-8-19)24-15-6-14-23(17-18-24)16-12-20-9-4-5-13-22-20/h1-5,7-9,13H,6,10-12,14-18H2
InChIKeyYNBHZKBZELJWOS-UHFFFAOYSA-N
MW337.47 g/mol
LogP2.79
Rot. Bonds6

About 3-phenyl-1-[4-(2-pyridin-2-ylethyl)-1,4-diazepan-1-yl]propan-1-one

3-phenyl-1-[4-(2-pyridin-2-ylethyl)-1,4-diazepan-1-yl]propan-1-one (PubChem CID 71923297) has the molecular formula C21H27N3O and a molecular weight of 337.47 g/mol. Its IUPAC name is 3-phenyl-1-[4-(2-pyridin-2-ylethyl)-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name3-phenyl-1-[4-(2-pyridin-2-ylethyl)-1,4-diazepan-1-yl]propan-1-one
PubChem CID71923297
Molecular FormulaC21H27N3O
Molecular Weight337.47 g/mol
Exact Mass337.22
IUPAC Name3-phenyl-1-[4-(2-pyridin-2-ylethyl)-1,4-diazepan-1-yl]propan-1-one
SMILESO=C(CCc1ccccc1)N1CCCN(CCc2ccccn2)CC1
InChIInChI=1S/C21H27N3O/c25-21(11-10-19-7-2-1-3-8-19)24-15-6-14-23(17-18-24)16-12-20-9-4-5-13-22-20/h1-5,7-9,13H,6,10-12,14-18H2
InChIKeyYNBHZKBZELJWOS-UHFFFAOYSA-N
XLogP2.79
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-phenyl-1-[4-(2-pyridin-2-ylethyl)-1,4-diazepan-1-yl]propan-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
3-pyridin-2-yl-1-pyrrolidin-1-ylpropan-1-one
CID 84583378
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
phenyl-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]methanone
CID 2090123
3-phenyl-1-[(3S)-3-(pyridin-2-ylmethyl)piperidin-1-yl]propan-1-one
CID 124971365
3-benzyl-5-[3-oxo-3-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]propyl]imidazolidine-2,4-dione
CID 91822559
1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3-pyridin-2-ylpropan-1-one
CID 136534066
1-[4-(2-benzhydryloxyethyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one
CID 10551204
1-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 113073687
1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one
CID 70779237

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-1-[4-(2-pyridin-2-ylethyl)-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 3-phenyl-1-[4-(2-pyridin-2-ylethyl)-1,4-diazepan-1-yl]propan-1-one (CID 71923297) is 3-phenyl-1-[4-(2-pyridin-2-ylethyl)-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 3-phenyl-1-[4-(2-pyridin-2-ylethyl)-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 3-phenyl-1-[4-(2-pyridin-2-ylethyl)-1,4-diazepan-1-yl]propan-1-one is O=C(CCc1ccccc1)N1CCCN(CCc2ccccn2)CC1.
What is the InChIKey of 3-phenyl-1-[4-(2-pyridin-2-ylethyl)-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is YNBHZKBZELJWOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O/c25-21(11-10-19-7-2-1-3-8-19)24-15-6-14-23(17-18-24)16-12-20-9-4-5-13-22-20/h1-5,7-9,13H,6,10-12,14-18H2.
What are the key properties of 3-phenyl-1-[4-(2-pyridin-2-ylethyl)-1,4-diazepan-1-yl]propan-1-one?
3-phenyl-1-[4-(2-pyridin-2-ylethyl)-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 337.47 g/mol, XLogP of 2.79, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-1-[4-(2-pyridin-2-ylethyl)-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 71923297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).