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

C22H23N3O — CID 37277123

IUPAC4-[[4-[(E)-3-phenylprop-2-enoyl]-1,4-diazepan-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCCN(C(=O)/C=C/c3ccccc3)CC2)cc1
InChIInChI=1S/C22H23N3O/c23-17-20-7-9-21(10-8-20)18-24-13-4-14-25(16-15-24)22(26)12-11-19-5-2-1-3-6-19/h1-3,5-12H,4,13-16,18H2/b12-11+
InChIKeyMTSANIAWNIOWSN-VAWYXSNFSA-N
MW345.45 g/mol
LogP3.31
Rot. Bonds4

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

4-[[4-[(E)-3-phenylprop-2-enoyl]-1,4-diazepan-1-yl]methyl]benzonitrile (PubChem CID 37277123) has the molecular formula C22H23N3O and a molecular weight of 345.45 g/mol. Its IUPAC name is 4-[[4-[(E)-3-phenylprop-2-enoyl]-1,4-diazepan-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-[(E)-3-phenylprop-2-enoyl]-1,4-diazepan-1-yl]methyl]benzonitrile
PubChem CID37277123
Molecular FormulaC22H23N3O
Molecular Weight345.45 g/mol
Exact Mass345.18
IUPAC Name4-[[4-[(E)-3-phenylprop-2-enoyl]-1,4-diazepan-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCCN(C(=O)/C=C/c3ccccc3)CC2)cc1
InChIInChI=1S/C22H23N3O/c23-17-20-7-9-21(10-8-20)18-24-13-4-14-25(16-15-24)22(26)12-11-19-5-2-1-3-6-19/h1-3,5-12H,4,13-16,18H2/b12-11+
InChIKeyMTSANIAWNIOWSN-VAWYXSNFSA-N
XLogP3.31
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 53.31
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-(3-phenylprop-2-enoyl)piperazin-1-yl]methyl]benzonitrile
CID 75127203
N-[4-[(E)-3-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-3-oxoprop-1-enyl]phenyl]methanesulfonamide
CID 37280085
(E)-1-(4-benzylpiperazin-1-yl)-3-phenylprop-2-en-1-one
CID 717624
4-[[4-[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 37277949
4-[[4-[(E)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 37279831
4-[[4-(4-phenoxybutanoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 31118906
1-(4-benzylpiperazin-1-yl)-3-(4-chlorophenyl)prop-2-en-1-one
CID 897622
(E)-3-phenyl-1-(4-prop-2-enyl-1,4-diazepan-1-yl)prop-2-en-1-one
CID 95750059
(E)-1-[4-[4-[(4-methoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 46524510
4-[[4-(2-benzoylbenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 17492366
4-[[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 31118938
4-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]benzonitrile
CID 31946879

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(E)-3-phenylprop-2-enoyl]-1,4-diazepan-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-[(E)-3-phenylprop-2-enoyl]-1,4-diazepan-1-yl]methyl]benzonitrile (CID 37277123) is 4-[[4-[(E)-3-phenylprop-2-enoyl]-1,4-diazepan-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-[(E)-3-phenylprop-2-enoyl]-1,4-diazepan-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-[(E)-3-phenylprop-2-enoyl]-1,4-diazepan-1-yl]methyl]benzonitrile is N#Cc1ccc(CN2CCCN(C(=O)/C=C/c3ccccc3)CC2)cc1.
What is the InChIKey of 4-[[4-[(E)-3-phenylprop-2-enoyl]-1,4-diazepan-1-yl]methyl]benzonitrile?
The InChIKey is MTSANIAWNIOWSN-VAWYXSNFSA-N. The full InChI is InChI=1S/C22H23N3O/c23-17-20-7-9-21(10-8-20)18-24-13-4-14-25(16-15-24)22(26)12-11-19-5-2-1-3-6-19/h1-3,5-12H,4,13-16,18H2/b12-11+.
What are the key properties of 4-[[4-[(E)-3-phenylprop-2-enoyl]-1,4-diazepan-1-yl]methyl]benzonitrile?
4-[[4-[(E)-3-phenylprop-2-enoyl]-1,4-diazepan-1-yl]methyl]benzonitrile has a molecular weight of 345.45 g/mol, XLogP of 3.31, 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-phenylprop-2-enoyl]-1,4-diazepan-1-yl]methyl]benzonitrile is sourced from PubChem (CID 37277123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).