4-[(E)-3-cyclobutyl-1-(dimethylamino)-3-oxoprop-1-en-2-yl]oxy-2,6-dimethylbenzonitrile

C18H22N2O2 — CID 71049360

IUPAC4-[(E)-3-cyclobutyl-1-(dimethylamino)-3-oxoprop-1-en-2-yl]oxy-2,6-dimethylbenzonitrile
SMILESCc1cc(O/C(=C/N(C)C)C(=O)C2CCC2)cc(C)c1C#N
InChIInChI=1S/C18H22N2O2/c1-12-8-15(9-13(2)16(12)10-19)22-17(11-20(3)4)18(21)14-6-5-7-14/h8-9,11,14H,5-7H2,1-4H3/b17-11+
InChIKeyCMOUGQRGSBIIBF-GZTJUZNOSA-N
MW298.39 g/mol
LogP3.33
Rot. Bonds5

About 4-[(E)-3-cyclobutyl-1-(dimethylamino)-3-oxoprop-1-en-2-yl]oxy-2,6-dimethylbenzonitrile

4-[(E)-3-cyclobutyl-1-(dimethylamino)-3-oxoprop-1-en-2-yl]oxy-2,6-dimethylbenzonitrile (PubChem CID 71049360) has the molecular formula C18H22N2O2 and a molecular weight of 298.39 g/mol. Its IUPAC name is 4-[(E)-3-cyclobutyl-1-(dimethylamino)-3-oxoprop-1-en-2-yl]oxy-2,6-dimethylbenzonitrile.

Molecular Properties

Compound Name4-[(E)-3-cyclobutyl-1-(dimethylamino)-3-oxoprop-1-en-2-yl]oxy-2,6-dimethylbenzonitrile
PubChem CID71049360
Molecular FormulaC18H22N2O2
Molecular Weight298.39 g/mol
Exact Mass298.17
IUPAC Name4-[(E)-3-cyclobutyl-1-(dimethylamino)-3-oxoprop-1-en-2-yl]oxy-2,6-dimethylbenzonitrile
SMILESCc1cc(O/C(=C/N(C)C)C(=O)C2CCC2)cc(C)c1C#N
InChIInChI=1S/C18H22N2O2/c1-12-8-15(9-13(2)16(12)10-19)22-17(11-20(3)4)18(21)14-6-5-7-14/h8-9,11,14H,5-7H2,1-4H3/b17-11+
InChIKeyCMOUGQRGSBIIBF-GZTJUZNOSA-N
XLogP3.33
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-(1,3-dicyclopropyl-1,3-dioxopropan-2-yl)oxy-2,6-dimethylbenzonitrile
CID 59709122
2-(4-cyano-3,5-dimethylphenoxy)acetic acid
CID 141147610
2,6-dimethyl-4-[(4-methylcyclohexyl)methoxy]benzonitrile
CID 66585049
2-[(3-cyano-4,6-dimethyl-2-pyridinyl)-cyclopentylamino]acetic acid
CID 60839000
4-[(Z)-3-(3-chlorophenyl)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]oxybenzonitrile
CID 121314322
(Z)-2-cyclobutyl-3-(dimethylamino)prop-2-enal
CID 13163937
N-(4-cyano-2,6-dimethylphenyl)cyclobutanecarboxamide
CID 155118620
2,6-dimethyl-4-(4-methylcyclohexyl)benzonitrile
CID 22942556
N-(4-cyano-3,5-dimethylphenyl)acetamide
CID 171976448
(3R)-N-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-N-methylpyrrolidine-3-carboxamide
CID 124588743
ethyl (3R)-1-[(3-cyano-4,6-dimethyl-2-sulfanylidene-1-pyridinyl)methyl]piperidin-1-ium-3-carboxylate
CID 9169683
methyl 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)-(2-methoxy-2-oxoethyl)amino]acetate
CID 62957492

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-cyclobutyl-1-(dimethylamino)-3-oxoprop-1-en-2-yl]oxy-2,6-dimethylbenzonitrile?
The IUPAC name of 4-[(E)-3-cyclobutyl-1-(dimethylamino)-3-oxoprop-1-en-2-yl]oxy-2,6-dimethylbenzonitrile (CID 71049360) is 4-[(E)-3-cyclobutyl-1-(dimethylamino)-3-oxoprop-1-en-2-yl]oxy-2,6-dimethylbenzonitrile.
What is the SMILES notation for 4-[(E)-3-cyclobutyl-1-(dimethylamino)-3-oxoprop-1-en-2-yl]oxy-2,6-dimethylbenzonitrile?
The canonical SMILES for 4-[(E)-3-cyclobutyl-1-(dimethylamino)-3-oxoprop-1-en-2-yl]oxy-2,6-dimethylbenzonitrile is Cc1cc(O/C(=C/N(C)C)C(=O)C2CCC2)cc(C)c1C#N.
What is the InChIKey of 4-[(E)-3-cyclobutyl-1-(dimethylamino)-3-oxoprop-1-en-2-yl]oxy-2,6-dimethylbenzonitrile?
The InChIKey is CMOUGQRGSBIIBF-GZTJUZNOSA-N. The full InChI is InChI=1S/C18H22N2O2/c1-12-8-15(9-13(2)16(12)10-19)22-17(11-20(3)4)18(21)14-6-5-7-14/h8-9,11,14H,5-7H2,1-4H3/b17-11+.
What are the key properties of 4-[(E)-3-cyclobutyl-1-(dimethylamino)-3-oxoprop-1-en-2-yl]oxy-2,6-dimethylbenzonitrile?
4-[(E)-3-cyclobutyl-1-(dimethylamino)-3-oxoprop-1-en-2-yl]oxy-2,6-dimethylbenzonitrile has a molecular weight of 298.39 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-cyclobutyl-1-(dimethylamino)-3-oxoprop-1-en-2-yl]oxy-2,6-dimethylbenzonitrile is sourced from PubChem (CID 71049360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).