(E)-1-(4-benzyl-1,4-diazepan-1-yl)-3-(2,4-dimethylphenyl)prop-2-en-1-one

C23H28N2O — CID 46410011

IUPAC(E)-1-(4-benzyl-1,4-diazepan-1-yl)-3-(2,4-dimethylphenyl)prop-2-en-1-one
SMILESCc1ccc(/C=C/C(=O)N2CCCN(Cc3ccccc3)CC2)c(C)c1
InChIInChI=1S/C23H28N2O/c1-19-9-10-22(20(2)17-19)11-12-23(26)25-14-6-13-24(15-16-25)18-21-7-4-3-5-8-21/h3-5,7-12,17H,6,13-16,18H2,1-2H3/b12-11+
InChIKeyVMABEKVTJFUYSZ-VAWYXSNFSA-N
MW348.49 g/mol
LogP4.05
Rot. Bonds4

About (E)-1-(4-benzyl-1,4-diazepan-1-yl)-3-(2,4-dimethylphenyl)prop-2-en-1-one

(E)-1-(4-benzyl-1,4-diazepan-1-yl)-3-(2,4-dimethylphenyl)prop-2-en-1-one (PubChem CID 46410011) has the molecular formula C23H28N2O and a molecular weight of 348.49 g/mol. Its IUPAC name is (E)-1-(4-benzyl-1,4-diazepan-1-yl)-3-(2,4-dimethylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-benzyl-1,4-diazepan-1-yl)-3-(2,4-dimethylphenyl)prop-2-en-1-one
PubChem CID46410011
Molecular FormulaC23H28N2O
Molecular Weight348.49 g/mol
Exact Mass348.22
IUPAC Name(E)-1-(4-benzyl-1,4-diazepan-1-yl)-3-(2,4-dimethylphenyl)prop-2-en-1-one
SMILESCc1ccc(/C=C/C(=O)N2CCCN(Cc3ccccc3)CC2)c(C)c1
InChIInChI=1S/C23H28N2O/c1-19-9-10-22(20(2)17-19)11-12-23(26)25-14-6-13-24(15-16-25)18-21-7-4-3-5-8-21/h3-5,7-12,17H,6,13-16,18H2,1-2H3/b12-11+
InChIKeyVMABEKVTJFUYSZ-VAWYXSNFSA-N
XLogP4.05
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
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)-3-(2-fluorophenyl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 9105628
(E)-1-(4-benzylpiperazin-1-yl)-3-phenylprop-2-en-1-one
CID 717624
(E)-1-(4-benzylpiperazin-1-yl)-3-(3-methylthiophen-2-yl)prop-2-en-1-one
CID 9338613
(4-benzyl-1,4-diazepan-1-yl)-(4-methylphenyl)methanone
CID 23738787
(E)-3-(2,4-dimethylphenyl)-1-morpholin-4-ylprop-2-en-1-one
CID 60703625
(E)-3-(2,4-dimethylphenyl)-1-piperazin-1-ylprop-2-en-1-one
CID 112708519
(E)-3-(2,4-dimethylphenyl)-1-(4-methylsulfonylpiperazin-1-yl)prop-2-en-1-one
CID 51305566
1-[3-(2,4-dimethylphenyl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 74871766
4-[3-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]prop-2-enoyl]-1,4-diazepane-1-carboxamide
CID 72687244
1-(4-benzylpiperazin-1-yl)-3-(4-chlorophenyl)prop-2-en-1-one
CID 897622
(E)-3-(2,4-dimethylphenyl)-1-(4-hydroxy-4-methylpiperidin-1-yl)prop-2-en-1-one
CID 80706744
4-[[4-[(E)-3-phenylprop-2-enoyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 37277123

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-benzyl-1,4-diazepan-1-yl)-3-(2,4-dimethylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-benzyl-1,4-diazepan-1-yl)-3-(2,4-dimethylphenyl)prop-2-en-1-one (CID 46410011) is (E)-1-(4-benzyl-1,4-diazepan-1-yl)-3-(2,4-dimethylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-benzyl-1,4-diazepan-1-yl)-3-(2,4-dimethylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-benzyl-1,4-diazepan-1-yl)-3-(2,4-dimethylphenyl)prop-2-en-1-one is Cc1ccc(/C=C/C(=O)N2CCCN(Cc3ccccc3)CC2)c(C)c1.
What is the InChIKey of (E)-1-(4-benzyl-1,4-diazepan-1-yl)-3-(2,4-dimethylphenyl)prop-2-en-1-one?
The InChIKey is VMABEKVTJFUYSZ-VAWYXSNFSA-N. The full InChI is InChI=1S/C23H28N2O/c1-19-9-10-22(20(2)17-19)11-12-23(26)25-14-6-13-24(15-16-25)18-21-7-4-3-5-8-21/h3-5,7-12,17H,6,13-16,18H2,1-2H3/b12-11+.
What are the key properties of (E)-1-(4-benzyl-1,4-diazepan-1-yl)-3-(2,4-dimethylphenyl)prop-2-en-1-one?
(E)-1-(4-benzyl-1,4-diazepan-1-yl)-3-(2,4-dimethylphenyl)prop-2-en-1-one has a molecular weight of 348.49 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-benzyl-1,4-diazepan-1-yl)-3-(2,4-dimethylphenyl)prop-2-en-1-one is sourced from PubChem (CID 46410011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).