2-(dimethylamino)-3-[(Z)-3-oxoprop-1-enyl]-4-(2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile

C20H26N2O2 — CID 171564849

IUPAC2-(dimethylamino)-3-[(Z)-3-oxoprop-1-enyl]-4-(2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile
SMILESCN(C)c1c(C#N)ccc(OC2C(C)(C)CC2(C)C)c1/C=C\C=O
InChIInChI=1S/C20H26N2O2/c1-19(2)13-20(3,4)18(19)24-16-10-9-14(12-21)17(22(5)6)15(16)8-7-11-23/h7-11,18H,13H2,1-6H3/b8-7-
InChIKeyFGNCZJDRHLZDIT-FPLPWBNLSA-N
MW326.44 g/mol
LogP4.04
Rot. Bonds5

About 2-(dimethylamino)-3-[(Z)-3-oxoprop-1-enyl]-4-(2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile

2-(dimethylamino)-3-[(Z)-3-oxoprop-1-enyl]-4-(2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile (PubChem CID 171564849) has the molecular formula C20H26N2O2 and a molecular weight of 326.44 g/mol. Its IUPAC name is 2-(dimethylamino)-3-[(Z)-3-oxoprop-1-enyl]-4-(2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile.

Molecular Properties

Compound Name2-(dimethylamino)-3-[(Z)-3-oxoprop-1-enyl]-4-(2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile
PubChem CID171564849
Molecular FormulaC20H26N2O2
Molecular Weight326.44 g/mol
Exact Mass326.20
IUPAC Name2-(dimethylamino)-3-[(Z)-3-oxoprop-1-enyl]-4-(2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile
SMILESCN(C)c1c(C#N)ccc(OC2C(C)(C)CC2(C)C)c1/C=C\C=O
InChIInChI=1S/C20H26N2O2/c1-19(2)13-20(3,4)18(19)24-16-10-9-14(12-21)17(22(5)6)15(16)8-7-11-23/h7-11,18H,13H2,1-6H3/b8-7-
InChIKeyFGNCZJDRHLZDIT-FPLPWBNLSA-N
XLogP4.04
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,3-dimethyl-4-(2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile
CID 176984263
2-cyclopentyloxy-3,4-dimethoxybenzonitrile
CID 18470646
2-ethoxy-4-(2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile;4-propan-2-ylbenzamide
CID 176984118
2-[(E)-3-oxoprop-1-enyl]benzonitrile
CID 19823346
2-(3,4-dimethylcyclohexyl)oxy-5-nitrobenzonitrile
CID 115501565
2-chloropyrimidine-5-carboxamide;2-chloro-4-(2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile
CID 176982931
2-oxo-5-(2,2,4,4-tetramethylcyclobutyl)oxy-1H-cyclohepta[b]pyridine-9-carbonitrile
CID 176538653
3-methoxy-4-methyl-5-(2,2,4,4-tetramethylcyclobutyl)oxypyridine-2-carbonitrile
CID 176983093
2-fluoro-3-formyl-4-methoxybenzonitrile
CID 131267747
2-chloro-4-(2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile;ethane;4-[4-(hydroxymethyl)piperidin-1-yl]benzamide
CID 171081062
5-[[2-[cyclopropyl(methyl)amino]propylamino]methyl]-2-methoxybenzonitrile
CID 103699184
(E)-3-[3-cyano-6-(difluoromethoxy)-2-formylphenyl]prop-2-enoic acid
CID 171011399

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-3-[(Z)-3-oxoprop-1-enyl]-4-(2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile?
The IUPAC name of 2-(dimethylamino)-3-[(Z)-3-oxoprop-1-enyl]-4-(2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile (CID 171564849) is 2-(dimethylamino)-3-[(Z)-3-oxoprop-1-enyl]-4-(2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile.
What is the SMILES notation for 2-(dimethylamino)-3-[(Z)-3-oxoprop-1-enyl]-4-(2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile?
The canonical SMILES for 2-(dimethylamino)-3-[(Z)-3-oxoprop-1-enyl]-4-(2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile is CN(C)c1c(C#N)ccc(OC2C(C)(C)CC2(C)C)c1/C=C\C=O.
What is the InChIKey of 2-(dimethylamino)-3-[(Z)-3-oxoprop-1-enyl]-4-(2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile?
The InChIKey is FGNCZJDRHLZDIT-FPLPWBNLSA-N. The full InChI is InChI=1S/C20H26N2O2/c1-19(2)13-20(3,4)18(19)24-16-10-9-14(12-21)17(22(5)6)15(16)8-7-11-23/h7-11,18H,13H2,1-6H3/b8-7-.
What are the key properties of 2-(dimethylamino)-3-[(Z)-3-oxoprop-1-enyl]-4-(2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile?
2-(dimethylamino)-3-[(Z)-3-oxoprop-1-enyl]-4-(2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile has a molecular weight of 326.44 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-3-[(Z)-3-oxoprop-1-enyl]-4-(2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile is sourced from PubChem (CID 171564849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).