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

C18H18N4O — CID 2834657

IUPACN'-(3-benzoyl-1-cyano-6,7-dihydro-5H-pyrrolizin-2-yl)-N,N-dimethylmethanimidamide
SMILESCN(C)/C=N/c1c(C#N)c2n(c1C(=O)c1ccccc1)CCC2
InChIInChI=1S/C18H18N4O/c1-21(2)12-20-16-14(11-19)15-9-6-10-22(15)17(16)18(23)13-7-4-3-5-8-13/h3-5,7-8,12H,6,9-10H2,1-2H3/b20-12+
InChIKeyKQKRPXZSIRAHTK-UDWIEESQSA-N
MW306.37 g/mol
LogP2.76
Rot. Bonds4

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

N'-(3-benzoyl-1-cyano-6,7-dihydro-5H-pyrrolizin-2-yl)-N,N-dimethylmethanimidamide (PubChem CID 2834657) has the molecular formula C18H18N4O and a molecular weight of 306.37 g/mol. Its IUPAC name is N'-(3-benzoyl-1-cyano-6,7-dihydro-5H-pyrrolizin-2-yl)-N,N-dimethylmethanimidamide.

Molecular Properties

Compound NameN'-(3-benzoyl-1-cyano-6,7-dihydro-5H-pyrrolizin-2-yl)-N,N-dimethylmethanimidamide
PubChem CID2834657
Molecular FormulaC18H18N4O
Molecular Weight306.37 g/mol
Exact Mass306.15
IUPAC NameN'-(3-benzoyl-1-cyano-6,7-dihydro-5H-pyrrolizin-2-yl)-N,N-dimethylmethanimidamide
SMILESCN(C)/C=N/c1c(C#N)c2n(c1C(=O)c1ccccc1)CCC2
InChIInChI=1S/C18H18N4O/c1-21(2)12-20-16-14(11-19)15-9-6-10-22(15)17(16)18(23)13-7-4-3-5-8-13/h3-5,7-8,12H,6,9-10H2,1-2H3/b20-12+
InChIKeyKQKRPXZSIRAHTK-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N'-(3-benzoyl-1-cyano-6,7-dihydro-5H-pyrrolizin-2-yl)-N,N-dimethylmethanimidamide?
The IUPAC name of N'-(3-benzoyl-1-cyano-6,7-dihydro-5H-pyrrolizin-2-yl)-N,N-dimethylmethanimidamide (CID 2834657) is N'-(3-benzoyl-1-cyano-6,7-dihydro-5H-pyrrolizin-2-yl)-N,N-dimethylmethanimidamide.
What is the SMILES notation for N'-(3-benzoyl-1-cyano-6,7-dihydro-5H-pyrrolizin-2-yl)-N,N-dimethylmethanimidamide?
The canonical SMILES for N'-(3-benzoyl-1-cyano-6,7-dihydro-5H-pyrrolizin-2-yl)-N,N-dimethylmethanimidamide is CN(C)/C=N/c1c(C#N)c2n(c1C(=O)c1ccccc1)CCC2.
What is the InChIKey of N'-(3-benzoyl-1-cyano-6,7-dihydro-5H-pyrrolizin-2-yl)-N,N-dimethylmethanimidamide?
The InChIKey is KQKRPXZSIRAHTK-UDWIEESQSA-N. The full InChI is InChI=1S/C18H18N4O/c1-21(2)12-20-16-14(11-19)15-9-6-10-22(15)17(16)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'-(3-benzoyl-1-cyano-6,7-dihydro-5H-pyrrolizin-2-yl)-N,N-dimethylmethanimidamide?
N'-(3-benzoyl-1-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'-(3-benzoyl-1-cyano-6,7-dihydro-5H-pyrrolizin-2-yl)-N,N-dimethylmethanimidamide is sourced from PubChem (CID 2834657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).