(E)-3-(2-methoxyphenyl)-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]prop-2-en-1-one

C23H28N2O2 — CID 55673099

IUPAC(E)-3-(2-methoxyphenyl)-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]prop-2-en-1-one
SMILESCOc1ccccc1/C=C/C(=O)N1CCCN(Cc2ccccc2C)CC1
InChIInChI=1S/C23H28N2O2/c1-19-8-3-4-10-21(19)18-24-14-7-15-25(17-16-24)23(26)13-12-20-9-5-6-11-22(20)27-2/h3-6,8-13H,7,14-18H2,1-2H3/b13-12+
InChIKeyCNAAANRIIDBPIY-OUKQBFOZSA-N
MW364.49 g/mol
LogP3.75
Rot. Bonds5

About (E)-3-(2-methoxyphenyl)-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]prop-2-en-1-one

(E)-3-(2-methoxyphenyl)-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]prop-2-en-1-one (PubChem CID 55673099) has the molecular formula C23H28N2O2 and a molecular weight of 364.49 g/mol. Its IUPAC name is (E)-3-(2-methoxyphenyl)-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-methoxyphenyl)-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]prop-2-en-1-one
PubChem CID55673099
Molecular FormulaC23H28N2O2
Molecular Weight364.49 g/mol
Exact Mass364.22
IUPAC Name(E)-3-(2-methoxyphenyl)-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]prop-2-en-1-one
SMILESCOc1ccccc1/C=C/C(=O)N1CCCN(Cc2ccccc2C)CC1
InChIInChI=1S/C23H28N2O2/c1-19-8-3-4-10-21(19)18-24-14-7-15-25(17-16-24)23(26)13-12-20-9-5-6-11-22(20)27-2/h3-6,8-13H,7,14-18H2,1-2H3/b13-12+
InChIKeyCNAAANRIIDBPIY-OUKQBFOZSA-N
XLogP3.75
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[2-(difluoromethoxy)phenyl]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 43041534
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]prop-2-en-1-one
CID 34739056
3-(2-methoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 2929140
1-(4-ethylpiperazin-1-yl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 102603388
1-(azepan-1-yl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 4506724
2-[2-methoxy-4-[(E)-3-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-oxoprop-1-enyl]phenoxy]acetamide
CID 34741116
(E)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one
CID 26756650
(E)-3-(4-methylphenyl)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 8642391
(E)-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 19325622
(E)-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 19325620
(E)-1-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one
CID 108935060
(E)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one
CID 8641945

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-methoxyphenyl)-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(2-methoxyphenyl)-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]prop-2-en-1-one (CID 55673099) is (E)-3-(2-methoxyphenyl)-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-methoxyphenyl)-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(2-methoxyphenyl)-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]prop-2-en-1-one is COc1ccccc1/C=C/C(=O)N1CCCN(Cc2ccccc2C)CC1.
What is the InChIKey of (E)-3-(2-methoxyphenyl)-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]prop-2-en-1-one?
The InChIKey is CNAAANRIIDBPIY-OUKQBFOZSA-N. The full InChI is InChI=1S/C23H28N2O2/c1-19-8-3-4-10-21(19)18-24-14-7-15-25(17-16-24)23(26)13-12-20-9-5-6-11-22(20)27-2/h3-6,8-13H,7,14-18H2,1-2H3/b13-12+.
What are the key properties of (E)-3-(2-methoxyphenyl)-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]prop-2-en-1-one?
(E)-3-(2-methoxyphenyl)-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]prop-2-en-1-one has a molecular weight of 364.49 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-methoxyphenyl)-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]prop-2-en-1-one is sourced from PubChem (CID 55673099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).