1-cyano-N-phenyl-2-(propylideneamino)-6,7-dihydro-5H-pyrrolizine-3-carboxamide

C18H18N4O — CID 155545512

IUPAC1-cyano-N-phenyl-2-(propylideneamino)-6,7-dihydro-5H-pyrrolizine-3-carboxamide
SMILESCC/C=N/c1c(C#N)c2n(c1C(=O)Nc1ccccc1)CCC2
InChIInChI=1S/C18H18N4O/c1-2-10-20-16-14(12-19)15-9-6-11-22(15)17(16)18(23)21-13-7-4-3-5-8-13/h3-5,7-8,10H,2,6,9,11H2,1H3,(H,21,23)/b20-10+
InChIKeyIYLZLRHLJPCJMN-KEBDBYFISA-N
MW306.37 g/mol
LogP3.67
Rot. Bonds4

About 1-cyano-N-phenyl-2-(propylideneamino)-6,7-dihydro-5H-pyrrolizine-3-carboxamide

1-cyano-N-phenyl-2-(propylideneamino)-6,7-dihydro-5H-pyrrolizine-3-carboxamide (PubChem CID 155545512) has the molecular formula C18H18N4O and a molecular weight of 306.37 g/mol. Its IUPAC name is 1-cyano-N-phenyl-2-(propylideneamino)-6,7-dihydro-5H-pyrrolizine-3-carboxamide.

Molecular Properties

Compound Name1-cyano-N-phenyl-2-(propylideneamino)-6,7-dihydro-5H-pyrrolizine-3-carboxamide
PubChem CID155545512
Molecular FormulaC18H18N4O
Molecular Weight306.37 g/mol
Exact Mass306.15
IUPAC Name1-cyano-N-phenyl-2-(propylideneamino)-6,7-dihydro-5H-pyrrolizine-3-carboxamide
SMILESCC/C=N/c1c(C#N)c2n(c1C(=O)Nc1ccccc1)CCC2
InChIInChI=1S/C18H18N4O/c1-2-10-20-16-14(12-19)15-9-6-11-22(15)17(16)18(23)21-13-7-4-3-5-8-13/h3-5,7-8,10H,2,6,9,11H2,1H3,(H,21,23)/b20-10+
InChIKeyIYLZLRHLJPCJMN-KEBDBYFISA-N
XLogP3.67
TPSA70.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyano-N-phenyl-2-(propylideneamino)-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The IUPAC name of 1-cyano-N-phenyl-2-(propylideneamino)-6,7-dihydro-5H-pyrrolizine-3-carboxamide (CID 155545512) is 1-cyano-N-phenyl-2-(propylideneamino)-6,7-dihydro-5H-pyrrolizine-3-carboxamide.
What is the SMILES notation for 1-cyano-N-phenyl-2-(propylideneamino)-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The canonical SMILES for 1-cyano-N-phenyl-2-(propylideneamino)-6,7-dihydro-5H-pyrrolizine-3-carboxamide is CC/C=N/c1c(C#N)c2n(c1C(=O)Nc1ccccc1)CCC2.
What is the InChIKey of 1-cyano-N-phenyl-2-(propylideneamino)-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The InChIKey is IYLZLRHLJPCJMN-KEBDBYFISA-N. The full InChI is InChI=1S/C18H18N4O/c1-2-10-20-16-14(12-19)15-9-6-11-22(15)17(16)18(23)21-13-7-4-3-5-8-13/h3-5,7-8,10H,2,6,9,11H2,1H3,(H,21,23)/b20-10+.
What are the key properties of 1-cyano-N-phenyl-2-(propylideneamino)-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
1-cyano-N-phenyl-2-(propylideneamino)-6,7-dihydro-5H-pyrrolizine-3-carboxamide has a molecular weight of 306.37 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-N-phenyl-2-(propylideneamino)-6,7-dihydro-5H-pyrrolizine-3-carboxamide is sourced from PubChem (CID 155545512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).