4-[[4-[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]methyl]benzonitrile

C22H21Cl2N3O — CID 37277949

IUPAC4-[[4-[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCCN(C(=O)/C=C/c3cccc(Cl)c3Cl)CC2)cc1
InChIInChI=1S/C22H21Cl2N3O/c23-20-4-1-3-19(22(20)24)9-10-21(28)27-12-2-11-26(13-14-27)16-18-7-5-17(15-25)6-8-18/h1,3-10H,2,11-14,16H2/b10-9+
InChIKeyFZJHPIVBLGBULI-MDZDMXLPSA-N
MW414.34 g/mol
LogP4.61
Rot. Bonds4

About 4-[[4-[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]methyl]benzonitrile

4-[[4-[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]methyl]benzonitrile (PubChem CID 37277949) has the molecular formula C22H21Cl2N3O and a molecular weight of 414.34 g/mol. Its IUPAC name is 4-[[4-[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]methyl]benzonitrile
PubChem CID37277949
Molecular FormulaC22H21Cl2N3O
Molecular Weight414.34 g/mol
Exact Mass413.11
IUPAC Name4-[[4-[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCCN(C(=O)/C=C/c3cccc(Cl)c3Cl)CC2)cc1
InChIInChI=1S/C22H21Cl2N3O/c23-20-4-1-3-19(22(20)24)9-10-21(28)27-12-2-11-26(13-14-27)16-18-7-5-17(15-25)6-8-18/h1,3-10H,2,11-14,16H2/b10-9+
InChIKeyFZJHPIVBLGBULI-MDZDMXLPSA-N
XLogP4.61
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.34
LogP ≤ 54.61
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

4-[[4-[(E)-3-phenylprop-2-enoyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 37277123
4-[[4-(3-phenylprop-2-enoyl)piperazin-1-yl]methyl]benzonitrile
CID 75127203
4-[[4-[(E)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 37279831
N-[4-[(E)-3-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-3-oxoprop-1-enyl]phenyl]methanesulfonamide
CID 37280085
2-[4-[3-(2,3-dichlorophenyl)prop-2-enoyl]piperazin-1-yl]sulfonylbenzonitrile
CID 78772731
4-[4-[(E)-3-naphthalen-1-ylprop-2-enoyl]-1,4-diazepan-1-yl]benzonitrile
CID 55715944
4-[[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]methyl]benzonitrile
CID 27755112
4-[[4-(2-benzoylbenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 17492366
4-[[4-(2,3-dimethylbenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 37277247
(E)-3-(2,3-dichlorophenyl)-1-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]prop-2-en-1-one
CID 55564539
4-[[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 31118938
4-[[4-[2-(4-chlorophenyl)sulfanylacetyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 34566236

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]methyl]benzonitrile (CID 37277949) is 4-[[4-[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]methyl]benzonitrile is N#Cc1ccc(CN2CCCN(C(=O)/C=C/c3cccc(Cl)c3Cl)CC2)cc1.
What is the InChIKey of 4-[[4-[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]methyl]benzonitrile?
The InChIKey is FZJHPIVBLGBULI-MDZDMXLPSA-N. The full InChI is InChI=1S/C22H21Cl2N3O/c23-20-4-1-3-19(22(20)24)9-10-21(28)27-12-2-11-26(13-14-27)16-18-7-5-17(15-25)6-8-18/h1,3-10H,2,11-14,16H2/b10-9+.
What are the key properties of 4-[[4-[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]methyl]benzonitrile?
4-[[4-[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]methyl]benzonitrile has a molecular weight of 414.34 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]methyl]benzonitrile is sourced from PubChem (CID 37277949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).