ethane;N-[(E)-2-methyl-3-(2-oxo-4-propylpyrrolidin-1-yl)prop-1-enyl]ethanimidoyl cyanide

C18H33N3O — CID 143347746

IUPACethane;N-[(E)-2-methyl-3-(2-oxo-4-propylpyrrolidin-1-yl)prop-1-enyl]ethanimidoyl cyanide
SMILESCC.CC.CCCC1CC(=O)N(C/C(C)=C/N=C(\C)C#N)C1
InChIInChI=1S/C14H21N3O.2C2H6/c1-4-5-13-6-14(18)17(10-13)9-11(2)8-16-12(3)7-15;2*1-2/h8,13H,4-6,9-10H2,1-3H3;2*1-2H3/b11-8+,16-12+;;
InChIKeyPHPVXXASQCGIBM-IAGVXLIGSA-N
MW307.48 g/mol
LogP4.58
Rot. Bonds5

About ethane;N-[(E)-2-methyl-3-(2-oxo-4-propylpyrrolidin-1-yl)prop-1-enyl]ethanimidoyl cyanide

ethane;N-[(E)-2-methyl-3-(2-oxo-4-propylpyrrolidin-1-yl)prop-1-enyl]ethanimidoyl cyanide (PubChem CID 143347746) has the molecular formula C18H33N3O and a molecular weight of 307.48 g/mol. Its IUPAC name is ethane;N-[(E)-2-methyl-3-(2-oxo-4-propylpyrrolidin-1-yl)prop-1-enyl]ethanimidoyl cyanide.

Molecular Properties

Compound Nameethane;N-[(E)-2-methyl-3-(2-oxo-4-propylpyrrolidin-1-yl)prop-1-enyl]ethanimidoyl cyanide
PubChem CID143347746
Molecular FormulaC18H33N3O
Molecular Weight307.48 g/mol
Exact Mass307.26
IUPAC Nameethane;N-[(E)-2-methyl-3-(2-oxo-4-propylpyrrolidin-1-yl)prop-1-enyl]ethanimidoyl cyanide
SMILESCC.CC.CCCC1CC(=O)N(C/C(C)=C/N=C(\C)C#N)C1
InChIInChI=1S/C14H21N3O.2C2H6/c1-4-5-13-6-14(18)17(10-13)9-11(2)8-16-12(3)7-15;2*1-2/h8,13H,4-6,9-10H2,1-3H3;2*1-2H3/b11-8+,16-12+;;
InChIKeyPHPVXXASQCGIBM-IAGVXLIGSA-N
XLogP4.58
TPSA56.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.48
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-(2-ethylphosphanyl-2-oxoethyl)-4-propylpyrrolidin-2-one
CID 143347806
methyl 2-(2-oxo-4-propylpyrrolidin-1-yl)acetate
CID 104511120
4-propyl-1-[2-(sulfanylmethyl)prop-2-enyl]pyrrolidin-2-one
CID 103074087
1-(4-oxopentyl)-4-propylpyrrolidin-2-one
CID 104512085
1-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-4-propylpyrrolidin-2-one
CID 113421178
potassium trifluoro-[(2-oxo-4-propylpyrrolidin-1-yl)methyl]boranuide
CID 104512875
2,2-dimethyl-3-(2-oxo-4-propylpyrrolidin-1-yl)propanoic acid
CID 104511137
3-fluoro-4-[(2-oxo-4-propylpyrrolidin-1-yl)methyl]benzonitrile
CID 104511806
1-(3-methyl-5-sulfanylpentyl)-4-propylpyrrolidin-2-one
CID 104512882
5-methyl-4-[(2-oxo-4-propylpyrrolidin-1-yl)methyl]-1H-imidazole-2-carbonitrile
CID 71113075
2-(4-ethyl-2-oxopyrrolidin-1-yl)acetonitrile
CID 115825255
ethane;4-propyl-1-(1,3,4-thiadiazol-2-ylmethyl)pyrrolidin-2-one
CID 143347755

Frequently Asked Questions

What is the IUPAC name of ethane;N-[(E)-2-methyl-3-(2-oxo-4-propylpyrrolidin-1-yl)prop-1-enyl]ethanimidoyl cyanide?
The IUPAC name of ethane;N-[(E)-2-methyl-3-(2-oxo-4-propylpyrrolidin-1-yl)prop-1-enyl]ethanimidoyl cyanide (CID 143347746) is ethane;N-[(E)-2-methyl-3-(2-oxo-4-propylpyrrolidin-1-yl)prop-1-enyl]ethanimidoyl cyanide.
What is the SMILES notation for ethane;N-[(E)-2-methyl-3-(2-oxo-4-propylpyrrolidin-1-yl)prop-1-enyl]ethanimidoyl cyanide?
The canonical SMILES for ethane;N-[(E)-2-methyl-3-(2-oxo-4-propylpyrrolidin-1-yl)prop-1-enyl]ethanimidoyl cyanide is CC.CC.CCCC1CC(=O)N(C/C(C)=C/N=C(\C)C#N)C1.
What is the InChIKey of ethane;N-[(E)-2-methyl-3-(2-oxo-4-propylpyrrolidin-1-yl)prop-1-enyl]ethanimidoyl cyanide?
The InChIKey is PHPVXXASQCGIBM-IAGVXLIGSA-N. The full InChI is InChI=1S/C14H21N3O.2C2H6/c1-4-5-13-6-14(18)17(10-13)9-11(2)8-16-12(3)7-15;2*1-2/h8,13H,4-6,9-10H2,1-3H3;2*1-2H3/b11-8+,16-12+;;.
What are the key properties of ethane;N-[(E)-2-methyl-3-(2-oxo-4-propylpyrrolidin-1-yl)prop-1-enyl]ethanimidoyl cyanide?
ethane;N-[(E)-2-methyl-3-(2-oxo-4-propylpyrrolidin-1-yl)prop-1-enyl]ethanimidoyl cyanide has a molecular weight of 307.48 g/mol, XLogP of 4.58, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[(E)-2-methyl-3-(2-oxo-4-propylpyrrolidin-1-yl)prop-1-enyl]ethanimidoyl cyanide is sourced from PubChem (CID 143347746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).