(E)-1-[4-[2-(4-chlorophenyl)acetyl]-1,4-diazepan-1-yl]-3-phenylbut-2-en-1-one

C23H25ClN2O2 — CID 110617854

IUPAC(E)-1-[4-[2-(4-chlorophenyl)acetyl]-1,4-diazepan-1-yl]-3-phenylbut-2-en-1-one
SMILESC/C(=C\C(=O)N1CCCN(C(=O)Cc2ccc(Cl)cc2)CC1)c1ccccc1
InChIInChI=1S/C23H25ClN2O2/c1-18(20-6-3-2-4-7-20)16-22(27)25-12-5-13-26(15-14-25)23(28)17-19-8-10-21(24)11-9-19/h2-4,6-11,16H,5,12-15,17H2,1H3/b18-16+
InChIKeyYXKBDJZDWWUASK-FBMGVBCBSA-N
MW396.92 g/mol
LogP4.05
Rot. Bonds4

About (E)-1-[4-[2-(4-chlorophenyl)acetyl]-1,4-diazepan-1-yl]-3-phenylbut-2-en-1-one

(E)-1-[4-[2-(4-chlorophenyl)acetyl]-1,4-diazepan-1-yl]-3-phenylbut-2-en-1-one (PubChem CID 110617854) has the molecular formula C23H25ClN2O2 and a molecular weight of 396.92 g/mol. Its IUPAC name is (E)-1-[4-[2-(4-chlorophenyl)acetyl]-1,4-diazepan-1-yl]-3-phenylbut-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[2-(4-chlorophenyl)acetyl]-1,4-diazepan-1-yl]-3-phenylbut-2-en-1-one
PubChem CID110617854
Molecular FormulaC23H25ClN2O2
Molecular Weight396.92 g/mol
Exact Mass396.16
IUPAC Name(E)-1-[4-[2-(4-chlorophenyl)acetyl]-1,4-diazepan-1-yl]-3-phenylbut-2-en-1-one
SMILESC/C(=C\C(=O)N1CCCN(C(=O)Cc2ccc(Cl)cc2)CC1)c1ccccc1
InChIInChI=1S/C23H25ClN2O2/c1-18(20-6-3-2-4-7-20)16-22(27)25-12-5-13-26(15-14-25)23(28)17-19-8-10-21(24)11-9-19/h2-4,6-11,16H,5,12-15,17H2,1H3/b18-16+
InChIKeyYXKBDJZDWWUASK-FBMGVBCBSA-N
XLogP4.05
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.92
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(azepan-1-yl)-3-phenylbut-2-en-1-one
CID 110297075
1-(4-acetyl-1,4-diazepan-1-yl)-2-phenylethanone
CID 44603156
1-[4-[2-(4-chlorophenyl)acetyl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone
CID 110359111
1-(azetidin-1-yl)-2-phenylethanone
CID 18670940
4-[2-(4-chlorophenyl)acetyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide
CID 110811573
(Z)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)-3-phenylbut-2-en-1-one
CID 51088984
(E)-1-[4-[3-(4-fluorophenyl)propanoyl]piperazin-1-yl]-3-phenylbut-2-en-1-one
CID 110617877
1-(4-acetylpiperidin-1-yl)-2-(4-chlorophenyl)ethanone
CID 110477076
2-(4-chlorophenyl)-1-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]ethanone
CID 110359107
(2S)-2-amino-1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 119287937
1-(4-benzoyl-1,4-diazepan-1-yl)-2-(3-chlorophenyl)ethanone
CID 110798191
4-[2-(4-chlorophenyl)acetyl]-N-(2,2-dimethylpropyl)-1,4-diazepane-1-carboxamide
CID 110811576

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[2-(4-chlorophenyl)acetyl]-1,4-diazepan-1-yl]-3-phenylbut-2-en-1-one?
The IUPAC name of (E)-1-[4-[2-(4-chlorophenyl)acetyl]-1,4-diazepan-1-yl]-3-phenylbut-2-en-1-one (CID 110617854) is (E)-1-[4-[2-(4-chlorophenyl)acetyl]-1,4-diazepan-1-yl]-3-phenylbut-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[2-(4-chlorophenyl)acetyl]-1,4-diazepan-1-yl]-3-phenylbut-2-en-1-one?
The canonical SMILES for (E)-1-[4-[2-(4-chlorophenyl)acetyl]-1,4-diazepan-1-yl]-3-phenylbut-2-en-1-one is C/C(=C\C(=O)N1CCCN(C(=O)Cc2ccc(Cl)cc2)CC1)c1ccccc1.
What is the InChIKey of (E)-1-[4-[2-(4-chlorophenyl)acetyl]-1,4-diazepan-1-yl]-3-phenylbut-2-en-1-one?
The InChIKey is YXKBDJZDWWUASK-FBMGVBCBSA-N. The full InChI is InChI=1S/C23H25ClN2O2/c1-18(20-6-3-2-4-7-20)16-22(27)25-12-5-13-26(15-14-25)23(28)17-19-8-10-21(24)11-9-19/h2-4,6-11,16H,5,12-15,17H2,1H3/b18-16+.
What are the key properties of (E)-1-[4-[2-(4-chlorophenyl)acetyl]-1,4-diazepan-1-yl]-3-phenylbut-2-en-1-one?
(E)-1-[4-[2-(4-chlorophenyl)acetyl]-1,4-diazepan-1-yl]-3-phenylbut-2-en-1-one has a molecular weight of 396.92 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[2-(4-chlorophenyl)acetyl]-1,4-diazepan-1-yl]-3-phenylbut-2-en-1-one is sourced from PubChem (CID 110617854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).