N'-(1-benzoyl-3-cyano-6,7-dihydro-5H-pyrrolizin-2-yl)-N,N-dimethylmethanimidamide

C18H18N4O — CID 23906932

IUPACN'-(1-benzoyl-3-cyano-6,7-dihydro-5H-pyrrolizin-2-yl)-N,N-dimethylmethanimidamide
SMILESCN(C)/C=N/c1c(C(=O)c2ccccc2)c2n(c1C#N)CCC2
InChIInChI=1S/C18H18N4O/c1-21(2)12-20-17-15(11-19)22-10-6-9-14(22)16(17)18(23)13-7-4-3-5-8-13/h3-5,7-8,12H,6,9-10H2,1-2H3/b20-12+
InChIKeyCGKSTOUUVXGAMO-UDWIEESQSA-N
MW306.37 g/mol
LogP2.76
Rot. Bonds4

About N'-(1-benzoyl-3-cyano-6,7-dihydro-5H-pyrrolizin-2-yl)-N,N-dimethylmethanimidamide

N'-(1-benzoyl-3-cyano-6,7-dihydro-5H-pyrrolizin-2-yl)-N,N-dimethylmethanimidamide (PubChem CID 23906932) has the molecular formula C18H18N4O and a molecular weight of 306.37 g/mol. Its IUPAC name is N'-(1-benzoyl-3-cyano-6,7-dihydro-5H-pyrrolizin-2-yl)-N,N-dimethylmethanimidamide.

Molecular Properties

Compound NameN'-(1-benzoyl-3-cyano-6,7-dihydro-5H-pyrrolizin-2-yl)-N,N-dimethylmethanimidamide
PubChem CID23906932
Molecular FormulaC18H18N4O
Molecular Weight306.37 g/mol
Exact Mass306.15
IUPAC NameN'-(1-benzoyl-3-cyano-6,7-dihydro-5H-pyrrolizin-2-yl)-N,N-dimethylmethanimidamide
SMILESCN(C)/C=N/c1c(C(=O)c2ccccc2)c2n(c1C#N)CCC2
InChIInChI=1S/C18H18N4O/c1-21(2)12-20-17-15(11-19)22-10-6-9-14(22)16(17)18(23)13-7-4-3-5-8-13/h3-5,7-8,12H,6,9-10H2,1-2H3/b20-12+
InChIKeyCGKSTOUUVXGAMO-UDWIEESQSA-N
XLogP2.76
TPSA61.39 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-(1-benzoyl-3-cyano-6,7-dihydro-5H-pyrrolizin-2-yl)-N,N-dimethylmethanimidamide?
The IUPAC name of N'-(1-benzoyl-3-cyano-6,7-dihydro-5H-pyrrolizin-2-yl)-N,N-dimethylmethanimidamide (CID 23906932) is N'-(1-benzoyl-3-cyano-6,7-dihydro-5H-pyrrolizin-2-yl)-N,N-dimethylmethanimidamide.
What is the SMILES notation for N'-(1-benzoyl-3-cyano-6,7-dihydro-5H-pyrrolizin-2-yl)-N,N-dimethylmethanimidamide?
The canonical SMILES for N'-(1-benzoyl-3-cyano-6,7-dihydro-5H-pyrrolizin-2-yl)-N,N-dimethylmethanimidamide is CN(C)/C=N/c1c(C(=O)c2ccccc2)c2n(c1C#N)CCC2.
What is the InChIKey of N'-(1-benzoyl-3-cyano-6,7-dihydro-5H-pyrrolizin-2-yl)-N,N-dimethylmethanimidamide?
The InChIKey is CGKSTOUUVXGAMO-UDWIEESQSA-N. The full InChI is InChI=1S/C18H18N4O/c1-21(2)12-20-17-15(11-19)22-10-6-9-14(22)16(17)18(23)13-7-4-3-5-8-13/h3-5,7-8,12H,6,9-10H2,1-2H3/b20-12+.
What are the key properties of N'-(1-benzoyl-3-cyano-6,7-dihydro-5H-pyrrolizin-2-yl)-N,N-dimethylmethanimidamide?
N'-(1-benzoyl-3-cyano-6,7-dihydro-5H-pyrrolizin-2-yl)-N,N-dimethylmethanimidamide has a molecular weight of 306.37 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1-benzoyl-3-cyano-6,7-dihydro-5H-pyrrolizin-2-yl)-N,N-dimethylmethanimidamide is sourced from PubChem (CID 23906932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).