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

C19H21N5O — CID 5347115

IUPACN-benzyl-3-cyano-2-(dimethylaminomethylideneamino)-6,7-dihydro-5H-pyrrolizine-1-carboxamide
SMILESCN(C)/C=N/c1c(C(=O)NCc2ccccc2)c2n(c1C#N)CCC2
InChIInChI=1S/C19H21N5O/c1-23(2)13-22-18-16(11-20)24-10-6-9-15(24)17(18)19(25)21-12-14-7-4-3-5-8-14/h3-5,7-8,13H,6,9-10,12H2,1-2H3,(H,21,25)/b22-13+
InChIKeyCJMUIWIHVOIVLC-LPYMAVHISA-N
MW335.41 g/mol
LogP2.46
Rot. Bonds5

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

N-benzyl-3-cyano-2-(dimethylaminomethylideneamino)-6,7-dihydro-5H-pyrrolizine-1-carboxamide (PubChem CID 5347115) has the molecular formula C19H21N5O and a molecular weight of 335.41 g/mol. Its IUPAC name is N-benzyl-3-cyano-2-(dimethylaminomethylideneamino)-6,7-dihydro-5H-pyrrolizine-1-carboxamide.

Molecular Properties

Compound NameN-benzyl-3-cyano-2-(dimethylaminomethylideneamino)-6,7-dihydro-5H-pyrrolizine-1-carboxamide
PubChem CID5347115
Molecular FormulaC19H21N5O
Molecular Weight335.41 g/mol
Exact Mass335.17
IUPAC NameN-benzyl-3-cyano-2-(dimethylaminomethylideneamino)-6,7-dihydro-5H-pyrrolizine-1-carboxamide
SMILESCN(C)/C=N/c1c(C(=O)NCc2ccccc2)c2n(c1C#N)CCC2
InChIInChI=1S/C19H21N5O/c1-23(2)13-22-18-16(11-20)24-10-6-9-15(24)17(18)19(25)21-12-14-7-4-3-5-8-14/h3-5,7-8,13H,6,9-10,12H2,1-2H3,(H,21,25)/b22-13+
InChIKeyCJMUIWIHVOIVLC-LPYMAVHISA-N
XLogP2.46
TPSA73.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 52.46
H-Bond Donors ≤ 51
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-benzyl-3-cyano-2-(dimethylaminomethylideneamino)-6,7-dihydro-5H-pyrrolizine-1-carboxamide?
The IUPAC name of N-benzyl-3-cyano-2-(dimethylaminomethylideneamino)-6,7-dihydro-5H-pyrrolizine-1-carboxamide (CID 5347115) is N-benzyl-3-cyano-2-(dimethylaminomethylideneamino)-6,7-dihydro-5H-pyrrolizine-1-carboxamide.
What is the SMILES notation for N-benzyl-3-cyano-2-(dimethylaminomethylideneamino)-6,7-dihydro-5H-pyrrolizine-1-carboxamide?
The canonical SMILES for N-benzyl-3-cyano-2-(dimethylaminomethylideneamino)-6,7-dihydro-5H-pyrrolizine-1-carboxamide is CN(C)/C=N/c1c(C(=O)NCc2ccccc2)c2n(c1C#N)CCC2.
What is the InChIKey of N-benzyl-3-cyano-2-(dimethylaminomethylideneamino)-6,7-dihydro-5H-pyrrolizine-1-carboxamide?
The InChIKey is CJMUIWIHVOIVLC-LPYMAVHISA-N. The full InChI is InChI=1S/C19H21N5O/c1-23(2)13-22-18-16(11-20)24-10-6-9-15(24)17(18)19(25)21-12-14-7-4-3-5-8-14/h3-5,7-8,13H,6,9-10,12H2,1-2H3,(H,21,25)/b22-13+.
What are the key properties of N-benzyl-3-cyano-2-(dimethylaminomethylideneamino)-6,7-dihydro-5H-pyrrolizine-1-carboxamide?
N-benzyl-3-cyano-2-(dimethylaminomethylideneamino)-6,7-dihydro-5H-pyrrolizine-1-carboxamide has a molecular weight of 335.41 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-cyano-2-(dimethylaminomethylideneamino)-6,7-dihydro-5H-pyrrolizine-1-carboxamide is sourced from PubChem (CID 5347115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).