(2Z)-2-[[4-(azepan-1-yl)phenyl]methylidene]-4,4-dimethyl-3-oxopentanenitrile

C20H26N2O — CID 56777682

IUPAC(2Z)-2-[[4-(azepan-1-yl)phenyl]methylidene]-4,4-dimethyl-3-oxopentanenitrile
SMILESCC(C)(C)C(=O)/C(C#N)=C\c1ccc(N2CCCCCC2)cc1
InChIInChI=1S/C20H26N2O/c1-20(2,3)19(23)17(15-21)14-16-8-10-18(11-9-16)22-12-6-4-5-7-13-22/h8-11,14H,4-7,12-13H2,1-3H3/b17-14-
InChIKeySOESVNIBIBHVCY-VKAVYKQESA-N
MW310.44 g/mol
LogP4.59
Rot. Bonds3

About (2Z)-2-[[4-(azepan-1-yl)phenyl]methylidene]-4,4-dimethyl-3-oxopentanenitrile

(2Z)-2-[[4-(azepan-1-yl)phenyl]methylidene]-4,4-dimethyl-3-oxopentanenitrile (PubChem CID 56777682) has the molecular formula C20H26N2O and a molecular weight of 310.44 g/mol. Its IUPAC name is (2Z)-2-[[4-(azepan-1-yl)phenyl]methylidene]-4,4-dimethyl-3-oxopentanenitrile.

Molecular Properties

Compound Name(2Z)-2-[[4-(azepan-1-yl)phenyl]methylidene]-4,4-dimethyl-3-oxopentanenitrile
PubChem CID56777682
Molecular FormulaC20H26N2O
Molecular Weight310.44 g/mol
Exact Mass310.20
IUPAC Name(2Z)-2-[[4-(azepan-1-yl)phenyl]methylidene]-4,4-dimethyl-3-oxopentanenitrile
SMILESCC(C)(C)C(=O)/C(C#N)=C\c1ccc(N2CCCCCC2)cc1
InChIInChI=1S/C20H26N2O/c1-20(2,3)19(23)17(15-21)14-16-8-10-18(11-9-16)22-12-6-4-5-7-13-22/h8-11,14H,4-7,12-13H2,1-3H3/b17-14-
InChIKeySOESVNIBIBHVCY-VKAVYKQESA-N
XLogP4.59
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2-cyano-3-(4-pyrrolidin-1-ylphenyl)prop-2-enoic acid
CID 71667419
(Z)-2-cyano-N-methyl-3-(4-piperidin-1-ylphenyl)prop-2-enamide
CID 26477461
2-benzoyl-3-(4-piperidin-1-ylphenyl)prop-2-enenitrile
CID 3977368
4,4-dimethyl-2-[(3-nitro-4-piperidin-1-ylphenyl)methylidene]-3-oxopentanenitrile
CID 3578170
(E)-2-cyano-3-(4-piperidin-1-ylphenyl)prop-2-enamide;3-methyl-1-[(2-methylpropan-2-yl)oxy]butane
CID 144927693
N-butyl-2-cyano-3-(4-piperidin-1-ylphenyl)prop-2-enamide
CID 4806212
(2Z)-2-[(4-methoxyphenyl)methylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 2324707
4,4-dimethyl-3-oxo-2-[(4-phenylphenyl)methylidene]pentanenitrile
CID 4797225
(E)-3-(4-chlorophenyl)-2-cyano-N-(4-piperidin-1-ylphenyl)prop-2-enamide
CID 1185360
(E)-2-cyano-N-(4-fluorophenyl)-3-(4-piperidin-1-ylphenyl)prop-2-enamide
CID 957135
(E)-2-cyano-3-phenyl-N-(4-piperidin-1-ylphenyl)prop-2-enamide
CID 2238851
(E)-2-cyano-3-(4-morpholin-4-ylphenyl)-N-propan-2-ylprop-2-enamide
CID 7939296

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[[4-(azepan-1-yl)phenyl]methylidene]-4,4-dimethyl-3-oxopentanenitrile?
The IUPAC name of (2Z)-2-[[4-(azepan-1-yl)phenyl]methylidene]-4,4-dimethyl-3-oxopentanenitrile (CID 56777682) is (2Z)-2-[[4-(azepan-1-yl)phenyl]methylidene]-4,4-dimethyl-3-oxopentanenitrile.
What is the SMILES notation for (2Z)-2-[[4-(azepan-1-yl)phenyl]methylidene]-4,4-dimethyl-3-oxopentanenitrile?
The canonical SMILES for (2Z)-2-[[4-(azepan-1-yl)phenyl]methylidene]-4,4-dimethyl-3-oxopentanenitrile is CC(C)(C)C(=O)/C(C#N)=C\c1ccc(N2CCCCCC2)cc1.
What is the InChIKey of (2Z)-2-[[4-(azepan-1-yl)phenyl]methylidene]-4,4-dimethyl-3-oxopentanenitrile?
The InChIKey is SOESVNIBIBHVCY-VKAVYKQESA-N. The full InChI is InChI=1S/C20H26N2O/c1-20(2,3)19(23)17(15-21)14-16-8-10-18(11-9-16)22-12-6-4-5-7-13-22/h8-11,14H,4-7,12-13H2,1-3H3/b17-14-.
What are the key properties of (2Z)-2-[[4-(azepan-1-yl)phenyl]methylidene]-4,4-dimethyl-3-oxopentanenitrile?
(2Z)-2-[[4-(azepan-1-yl)phenyl]methylidene]-4,4-dimethyl-3-oxopentanenitrile has a molecular weight of 310.44 g/mol, XLogP of 4.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[[4-(azepan-1-yl)phenyl]methylidene]-4,4-dimethyl-3-oxopentanenitrile is sourced from PubChem (CID 56777682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).