5-[(E)-1-(5-amino-4-chloro-3-pyridinyl)pent-1-enyl]-2,4-dimethylbenzonitrile;5,7-dimethyloctan-2-one;ethane

C31H46ClN3O — CID 142503096

IUPAC5-[(E)-1-(5-amino-4-chloro-3-pyridinyl)pent-1-enyl]-2,4-dimethylbenzonitrile;5,7-dimethyloctan-2-one;ethane
SMILESCC.CC(=O)CCC(C)CC(C)C.CCC/C=C(\c1cc(C#N)c(C)cc1C)c1cncc(N)c1Cl
InChIInChI=1S/C19H20ClN3.C10H20O.C2H6/c1-4-5-6-15(17-10-23-11-18(22)19(17)20)16-8-14(9-21)12(2)7-13(16)3;1-8(2)7-9(3)5-6-10(4)11;1-2/h6-8,10-11H,4-5,22H2,1-3H3;8-9H,5-7H2,1-4H3;1-2H3/b15-6+;;
InChIKeySQPADVRVKNRJLN-TXJBSHFTSA-N
MW512.18 g/mol
LogP9.10
Rot. Bonds9

About 5-[(E)-1-(5-amino-4-chloro-3-pyridinyl)pent-1-enyl]-2,4-dimethylbenzonitrile;5,7-dimethyloctan-2-one;ethane

5-[(E)-1-(5-amino-4-chloro-3-pyridinyl)pent-1-enyl]-2,4-dimethylbenzonitrile;5,7-dimethyloctan-2-one;ethane (PubChem CID 142503096) has the molecular formula C31H46ClN3O and a molecular weight of 512.18 g/mol. Its IUPAC name is 5-[(E)-1-(5-amino-4-chloro-3-pyridinyl)pent-1-enyl]-2,4-dimethylbenzonitrile;5,7-dimethyloctan-2-one;ethane.

Molecular Properties

Compound Name5-[(E)-1-(5-amino-4-chloro-3-pyridinyl)pent-1-enyl]-2,4-dimethylbenzonitrile;5,7-dimethyloctan-2-one;ethane
PubChem CID142503096
Molecular FormulaC31H46ClN3O
Molecular Weight512.18 g/mol
Exact Mass511.33
IUPAC Name5-[(E)-1-(5-amino-4-chloro-3-pyridinyl)pent-1-enyl]-2,4-dimethylbenzonitrile;5,7-dimethyloctan-2-one;ethane
SMILESCC.CC(=O)CCC(C)CC(C)C.CCC/C=C(\c1cc(C#N)c(C)cc1C)c1cncc(N)c1Cl
InChIInChI=1S/C19H20ClN3.C10H20O.C2H6/c1-4-5-6-15(17-10-23-11-18(22)19(17)20)16-8-14(9-21)12(2)7-13(16)3;1-8(2)7-9(3)5-6-10(4)11;1-2/h6-8,10-11H,4-5,22H2,1-3H3;8-9H,5-7H2,1-4H3;1-2H3/b15-6+;;
InChIKeySQPADVRVKNRJLN-TXJBSHFTSA-N
XLogP9.10
TPSA79.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.18
LogP ≤ 59.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-ethyl-3-pyridinyl)but-1-enyl]-2,4-dimethylbenzonitrile
CID 142503290
5-[(E)-1-(5-amino-4-fluoro-3-pyridinyl)but-1-enyl]-2,4-dimethylbenzonitrile;4-methylcyclohexan-1-ol
CID 142503369
5-[(E)-1-[4-chloro-5-(methylamino)-3-pyridinyl]but-1-enyl]-2,4-dimethylbenzonitrile;3-methylcyclohexan-1-ol
CID 142502940
2,4-dimethyl-5-[(E)-1-[4-methyl-5-(methylamino)-3-pyridinyl]but-1-enyl]benzonitrile;ethane;methylcyclobutane;propane
CID 142503023
3-(5-amino-4-chloro-3-pyridinyl)-1-[(4E,6Z,8E)-3,8-dimethyldeca-4,6,8-trien-5-yl]-6-methylindole-5-carbonitrile
CID 142502951
5-[(E)-1-(3-amino-2,6-difluorophenyl)but-1-enyl]-2,4-dimethylbenzonitrile
CID 142503046
2-amino-5-butanoyl-4-hydroxybenzonitrile
CID 14175572
ethyl 5-amino-4-cyanopyridine-3-carboxylate
CID 131116989
5-amino-4-chloropyridine-3-carbonitrile
CID 99981294
5-amino-4-(2-chloroacetyl)-2-methylbenzonitrile
CID 171013121
ethyl 5-cyano-2-formyl-4-methylbenzoate
CID 134633597

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-1-(5-amino-4-chloro-3-pyridinyl)pent-1-enyl]-2,4-dimethylbenzonitrile;5,7-dimethyloctan-2-one;ethane?
The IUPAC name of 5-[(E)-1-(5-amino-4-chloro-3-pyridinyl)pent-1-enyl]-2,4-dimethylbenzonitrile;5,7-dimethyloctan-2-one;ethane (CID 142503096) is 5-[(E)-1-(5-amino-4-chloro-3-pyridinyl)pent-1-enyl]-2,4-dimethylbenzonitrile;5,7-dimethyloctan-2-one;ethane.
What is the SMILES notation for 5-[(E)-1-(5-amino-4-chloro-3-pyridinyl)pent-1-enyl]-2,4-dimethylbenzonitrile;5,7-dimethyloctan-2-one;ethane?
The canonical SMILES for 5-[(E)-1-(5-amino-4-chloro-3-pyridinyl)pent-1-enyl]-2,4-dimethylbenzonitrile;5,7-dimethyloctan-2-one;ethane is CC.CC(=O)CCC(C)CC(C)C.CCC/C=C(\c1cc(C#N)c(C)cc1C)c1cncc(N)c1Cl.
What is the InChIKey of 5-[(E)-1-(5-amino-4-chloro-3-pyridinyl)pent-1-enyl]-2,4-dimethylbenzonitrile;5,7-dimethyloctan-2-one;ethane?
The InChIKey is SQPADVRVKNRJLN-TXJBSHFTSA-N. The full InChI is InChI=1S/C19H20ClN3.C10H20O.C2H6/c1-4-5-6-15(17-10-23-11-18(22)19(17)20)16-8-14(9-21)12(2)7-13(16)3;1-8(2)7-9(3)5-6-10(4)11;1-2/h6-8,10-11H,4-5,22H2,1-3H3;8-9H,5-7H2,1-4H3;1-2H3/b15-6+;;.
What are the key properties of 5-[(E)-1-(5-amino-4-chloro-3-pyridinyl)pent-1-enyl]-2,4-dimethylbenzonitrile;5,7-dimethyloctan-2-one;ethane?
5-[(E)-1-(5-amino-4-chloro-3-pyridinyl)pent-1-enyl]-2,4-dimethylbenzonitrile;5,7-dimethyloctan-2-one;ethane has a molecular weight of 512.18 g/mol, XLogP of 9.10, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-1-(5-amino-4-chloro-3-pyridinyl)pent-1-enyl]-2,4-dimethylbenzonitrile;5,7-dimethyloctan-2-one;ethane is sourced from PubChem (CID 142503096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).