2,4-dimethyl-5-[(E)-1-[4-methyl-5-(methylamino)-3-pyridinyl]but-1-enyl]benzonitrile;ethane;methylcyclobutane;propane

C30H47N3 — CID 142503023

IUPAC2,4-dimethyl-5-[(E)-1-[4-methyl-5-(methylamino)-3-pyridinyl]but-1-enyl]benzonitrile;ethane;methylcyclobutane;propane
SMILESCC.CC/C=C(\c1cc(C#N)c(C)cc1C)c1cncc(NC)c1C.CC1CCC1.CCC
InChIInChI=1S/C20H23N3.C5H10.C3H8.C2H6/c1-6-7-17(19-11-23-12-20(22-5)15(19)4)18-9-16(10-21)13(2)8-14(18)3;1-5-3-2-4-5;1-3-2;1-2/h7-9,11-12,22H,6H2,1-5H3;5H,2-4H2,1H3;3H2,1-2H3;1-2H3/b17-7+;;;
InChIKeyBASYBAODMXWVDJ-SLWJBZKLSA-N
MW449.73 g/mol
LogP9.01
Rot. Bonds4

About 2,4-dimethyl-5-[(E)-1-[4-methyl-5-(methylamino)-3-pyridinyl]but-1-enyl]benzonitrile;ethane;methylcyclobutane;propane

2,4-dimethyl-5-[(E)-1-[4-methyl-5-(methylamino)-3-pyridinyl]but-1-enyl]benzonitrile;ethane;methylcyclobutane;propane (PubChem CID 142503023) has the molecular formula C30H47N3 and a molecular weight of 449.73 g/mol. Its IUPAC name is 2,4-dimethyl-5-[(E)-1-[4-methyl-5-(methylamino)-3-pyridinyl]but-1-enyl]benzonitrile;ethane;methylcyclobutane;propane.

Molecular Properties

Compound Name2,4-dimethyl-5-[(E)-1-[4-methyl-5-(methylamino)-3-pyridinyl]but-1-enyl]benzonitrile;ethane;methylcyclobutane;propane
PubChem CID142503023
Molecular FormulaC30H47N3
Molecular Weight449.73 g/mol
Exact Mass449.38
IUPAC Name2,4-dimethyl-5-[(E)-1-[4-methyl-5-(methylamino)-3-pyridinyl]but-1-enyl]benzonitrile;ethane;methylcyclobutane;propane
SMILESCC.CC/C=C(\c1cc(C#N)c(C)cc1C)c1cncc(NC)c1C.CC1CCC1.CCC
InChIInChI=1S/C20H23N3.C5H10.C3H8.C2H6/c1-6-7-17(19-11-23-12-20(22-5)15(19)4)18-9-16(10-21)13(2)8-14(18)3;1-5-3-2-4-5;1-3-2;1-2/h7-9,11-12,22H,6H2,1-5H3;5H,2-4H2,1H3;3H2,1-2H3;1-2H3/b17-7+;;;
InChIKeyBASYBAODMXWVDJ-SLWJBZKLSA-N
XLogP9.01
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.73
LogP ≤ 59.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2,4-dimethyl-5-[(E)-1-[4-methyl-5-(methylamino)-3-pyridinyl]but-1-enyl]benzonitrile;ethane;methylcyclobutane;propane with MolForge

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Related Compounds

5-[(E)-1-[4-chloro-5-(methylamino)-3-pyridinyl]but-1-enyl]-2,4-dimethylbenzonitrile;3-methylcyclohexan-1-ol
CID 142502940
5-[(E)-1-(5-amino-4-chloro-3-pyridinyl)but-1-enyl]-2,4-dimethylbenzonitrile;ethane;formamide;methylcyclohexane
CID 142502970
5-[(E)-1-(5-amino-4-fluoro-3-pyridinyl)but-1-enyl]-2,4-dimethylbenzonitrile;4-methylcyclohexan-1-ol
CID 142503369
5-[(E)-1-(5-amino-4-ethyl-3-pyridinyl)but-1-enyl]-2,4-dimethylbenzonitrile
CID 142503290
5-[(E)-1-(3-amino-2,6-difluorophenyl)but-1-enyl]-2,4-dimethylbenzonitrile
CID 142503046
1-cyclobutyl-4-methylcyclohexane;2,4-dimethyl-5-[(E)-1-(2,3,3-trimethylbutan-2-yloxyamino)pent-1-enyl]benzonitrile
CID 142503107
5-[(E)-1-(5-amino-4-chloro-3-pyridinyl)pent-1-enyl]-2,4-dimethylbenzonitrile;5,7-dimethyloctan-2-one;ethane
CID 142503096
5-but-1-en-2-yl-2,4-dimethylbenzonitrile
CID 134513277
3-[(4-methylcycloheptyl)amino]pyridine-4-carbonitrile
CID 102809585
ethyl 5-cyano-2-formyl-4-methylbenzoate
CID 134633597
3-methyl-2-[2-(3-methylcyclohexyl)ethylamino]benzonitrile
CID 107106941
N-(6-cyano-5-methyl-1H-indazol-3-yl)cyclopropanecarboxamide
CID 167778038

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-5-[(E)-1-[4-methyl-5-(methylamino)-3-pyridinyl]but-1-enyl]benzonitrile;ethane;methylcyclobutane;propane?
The IUPAC name of 2,4-dimethyl-5-[(E)-1-[4-methyl-5-(methylamino)-3-pyridinyl]but-1-enyl]benzonitrile;ethane;methylcyclobutane;propane (CID 142503023) is 2,4-dimethyl-5-[(E)-1-[4-methyl-5-(methylamino)-3-pyridinyl]but-1-enyl]benzonitrile;ethane;methylcyclobutane;propane.
What is the SMILES notation for 2,4-dimethyl-5-[(E)-1-[4-methyl-5-(methylamino)-3-pyridinyl]but-1-enyl]benzonitrile;ethane;methylcyclobutane;propane?
The canonical SMILES for 2,4-dimethyl-5-[(E)-1-[4-methyl-5-(methylamino)-3-pyridinyl]but-1-enyl]benzonitrile;ethane;methylcyclobutane;propane is CC.CC/C=C(\c1cc(C#N)c(C)cc1C)c1cncc(NC)c1C.CC1CCC1.CCC.
What is the InChIKey of 2,4-dimethyl-5-[(E)-1-[4-methyl-5-(methylamino)-3-pyridinyl]but-1-enyl]benzonitrile;ethane;methylcyclobutane;propane?
The InChIKey is BASYBAODMXWVDJ-SLWJBZKLSA-N. The full InChI is InChI=1S/C20H23N3.C5H10.C3H8.C2H6/c1-6-7-17(19-11-23-12-20(22-5)15(19)4)18-9-16(10-21)13(2)8-14(18)3;1-5-3-2-4-5;1-3-2;1-2/h7-9,11-12,22H,6H2,1-5H3;5H,2-4H2,1H3;3H2,1-2H3;1-2H3/b17-7+;;;.
What are the key properties of 2,4-dimethyl-5-[(E)-1-[4-methyl-5-(methylamino)-3-pyridinyl]but-1-enyl]benzonitrile;ethane;methylcyclobutane;propane?
2,4-dimethyl-5-[(E)-1-[4-methyl-5-(methylamino)-3-pyridinyl]but-1-enyl]benzonitrile;ethane;methylcyclobutane;propane has a molecular weight of 449.73 g/mol, XLogP of 9.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-5-[(E)-1-[4-methyl-5-(methylamino)-3-pyridinyl]but-1-enyl]benzonitrile;ethane;methylcyclobutane;propane is sourced from PubChem (CID 142503023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).