4-[4-[(E)-3-naphthalen-1-ylprop-2-enoyl]-1,4-diazepan-1-yl]benzonitrile

C25H23N3O — CID 55715944

IUPAC4-[4-[(E)-3-naphthalen-1-ylprop-2-enoyl]-1,4-diazepan-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCCN(C(=O)/C=C/c3cccc4ccccc34)CC2)cc1
InChIInChI=1S/C25H23N3O/c26-19-20-9-12-23(13-10-20)27-15-4-16-28(18-17-27)25(29)14-11-22-7-3-6-21-5-1-2-8-24(21)22/h1-3,5-14H,4,15-18H2/b14-11+
InChIKeyBJJMTSWWGDRNCW-SDNWHVSQSA-N
MW381.48 g/mol
LogP4.46
Rot. Bonds3

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

4-[4-[(E)-3-naphthalen-1-ylprop-2-enoyl]-1,4-diazepan-1-yl]benzonitrile (PubChem CID 55715944) has the molecular formula C25H23N3O and a molecular weight of 381.48 g/mol. Its IUPAC name is 4-[4-[(E)-3-naphthalen-1-ylprop-2-enoyl]-1,4-diazepan-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[(E)-3-naphthalen-1-ylprop-2-enoyl]-1,4-diazepan-1-yl]benzonitrile
PubChem CID55715944
Molecular FormulaC25H23N3O
Molecular Weight381.48 g/mol
Exact Mass381.18
IUPAC Name4-[4-[(E)-3-naphthalen-1-ylprop-2-enoyl]-1,4-diazepan-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCCN(C(=O)/C=C/c3cccc4ccccc34)CC2)cc1
InChIInChI=1S/C25H23N3O/c26-19-20-9-12-23(13-10-20)27-15-4-16-28(18-17-27)25(29)14-11-22-7-3-6-21-5-1-2-8-24(21)22/h1-3,5-14H,4,15-18H2/b14-11+
InChIKeyBJJMTSWWGDRNCW-SDNWHVSQSA-N
XLogP4.46
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 54.46
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-(4-naphthalen-1-yloxybutanoyl)-1,4-diazepan-1-yl]benzonitrile
CID 55716214
(E)-3-naphthalen-1-yl-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one
CID 39487682
N-[4-[(E)-3-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-3-oxoprop-1-enyl]phenyl]methanesulfonamide
CID 55963245
4-[[4-[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 37277949
(E)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-naphthalen-1-ylprop-2-en-1-one
CID 46409969
2-[(E)-3-[4-(3-hydroxyphenyl)piperazin-1-yl]-3-oxoprop-1-enyl]benzonitrile
CID 75402289
(E)-1-(4-aminopiperidin-1-yl)-3-naphthalen-1-ylprop-2-en-1-one
CID 92921074
4-[4-[(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoyl]-1,4-diazepan-1-yl]benzonitrile
CID 55716157
4-[4-[(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]-1,4-diazepan-1-yl]benzonitrile
CID 55962220
4-[4-(2-iodobenzoyl)-1,4-diazepan-1-yl]benzonitrile
CID 55715908
2-[(E)-3-oxo-3-piperidin-1-ylprop-1-enyl]benzonitrile
CID 47130966
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 4-[4-[(E)-3-naphthalen-1-ylprop-2-enoyl]-1,4-diazepan-1-yl]benzonitrile?
The IUPAC name of 4-[4-[(E)-3-naphthalen-1-ylprop-2-enoyl]-1,4-diazepan-1-yl]benzonitrile (CID 55715944) is 4-[4-[(E)-3-naphthalen-1-ylprop-2-enoyl]-1,4-diazepan-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-[(E)-3-naphthalen-1-ylprop-2-enoyl]-1,4-diazepan-1-yl]benzonitrile?
The canonical SMILES for 4-[4-[(E)-3-naphthalen-1-ylprop-2-enoyl]-1,4-diazepan-1-yl]benzonitrile is N#Cc1ccc(N2CCCN(C(=O)/C=C/c3cccc4ccccc34)CC2)cc1.
What is the InChIKey of 4-[4-[(E)-3-naphthalen-1-ylprop-2-enoyl]-1,4-diazepan-1-yl]benzonitrile?
The InChIKey is BJJMTSWWGDRNCW-SDNWHVSQSA-N. The full InChI is InChI=1S/C25H23N3O/c26-19-20-9-12-23(13-10-20)27-15-4-16-28(18-17-27)25(29)14-11-22-7-3-6-21-5-1-2-8-24(21)22/h1-3,5-14H,4,15-18H2/b14-11+.
What are the key properties of 4-[4-[(E)-3-naphthalen-1-ylprop-2-enoyl]-1,4-diazepan-1-yl]benzonitrile?
4-[4-[(E)-3-naphthalen-1-ylprop-2-enoyl]-1,4-diazepan-1-yl]benzonitrile has a molecular weight of 381.48 g/mol, XLogP of 4.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(E)-3-naphthalen-1-ylprop-2-enoyl]-1,4-diazepan-1-yl]benzonitrile is sourced from PubChem (CID 55715944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).