N-(4-bromophenyl)-1-cyano-2-(3-methylbutylideneamino)-6,7-dihydro-5H-pyrrolizine-3-carboxamide

C20H21BrN4O — CID 155569262

IUPACN-(4-bromophenyl)-1-cyano-2-(3-methylbutylideneamino)-6,7-dihydro-5H-pyrrolizine-3-carboxamide
SMILESCC(C)C/C=N/c1c(C#N)c2n(c1C(=O)Nc1ccc(Br)cc1)CCC2
InChIInChI=1S/C20H21BrN4O/c1-13(2)9-10-23-18-16(12-22)17-4-3-11-25(17)19(18)20(26)24-15-7-5-14(21)6-8-15/h5-8,10,13H,3-4,9,11H2,1-2H3,(H,24,26)/b23-10+
InChIKeyPHKLPPLFTQEZFS-AUEPDCJTSA-N
MW413.32 g/mol
LogP5.07
Rot. Bonds5

About N-(4-bromophenyl)-1-cyano-2-(3-methylbutylideneamino)-6,7-dihydro-5H-pyrrolizine-3-carboxamide

N-(4-bromophenyl)-1-cyano-2-(3-methylbutylideneamino)-6,7-dihydro-5H-pyrrolizine-3-carboxamide (PubChem CID 155569262) has the molecular formula C20H21BrN4O and a molecular weight of 413.32 g/mol. Its IUPAC name is N-(4-bromophenyl)-1-cyano-2-(3-methylbutylideneamino)-6,7-dihydro-5H-pyrrolizine-3-carboxamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-1-cyano-2-(3-methylbutylideneamino)-6,7-dihydro-5H-pyrrolizine-3-carboxamide
PubChem CID155569262
Molecular FormulaC20H21BrN4O
Molecular Weight413.32 g/mol
Exact Mass412.09
IUPAC NameN-(4-bromophenyl)-1-cyano-2-(3-methylbutylideneamino)-6,7-dihydro-5H-pyrrolizine-3-carboxamide
SMILESCC(C)C/C=N/c1c(C#N)c2n(c1C(=O)Nc1ccc(Br)cc1)CCC2
InChIInChI=1S/C20H21BrN4O/c1-13(2)9-10-23-18-16(12-22)17-4-3-11-25(17)19(18)20(26)24-15-7-5-14(21)6-8-15/h5-8,10,13H,3-4,9,11H2,1-2H3,(H,24,26)/b23-10+
InChIKeyPHKLPPLFTQEZFS-AUEPDCJTSA-N
XLogP5.07
TPSA70.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.32
LogP ≤ 55.07
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 N-(4-bromophenyl)-1-cyano-2-(3-methylbutylideneamino)-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The IUPAC name of N-(4-bromophenyl)-1-cyano-2-(3-methylbutylideneamino)-6,7-dihydro-5H-pyrrolizine-3-carboxamide (CID 155569262) is N-(4-bromophenyl)-1-cyano-2-(3-methylbutylideneamino)-6,7-dihydro-5H-pyrrolizine-3-carboxamide.
What is the SMILES notation for N-(4-bromophenyl)-1-cyano-2-(3-methylbutylideneamino)-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The canonical SMILES for N-(4-bromophenyl)-1-cyano-2-(3-methylbutylideneamino)-6,7-dihydro-5H-pyrrolizine-3-carboxamide is CC(C)C/C=N/c1c(C#N)c2n(c1C(=O)Nc1ccc(Br)cc1)CCC2.
What is the InChIKey of N-(4-bromophenyl)-1-cyano-2-(3-methylbutylideneamino)-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The InChIKey is PHKLPPLFTQEZFS-AUEPDCJTSA-N. The full InChI is InChI=1S/C20H21BrN4O/c1-13(2)9-10-23-18-16(12-22)17-4-3-11-25(17)19(18)20(26)24-15-7-5-14(21)6-8-15/h5-8,10,13H,3-4,9,11H2,1-2H3,(H,24,26)/b23-10+.
What are the key properties of N-(4-bromophenyl)-1-cyano-2-(3-methylbutylideneamino)-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
N-(4-bromophenyl)-1-cyano-2-(3-methylbutylideneamino)-6,7-dihydro-5H-pyrrolizine-3-carboxamide has a molecular weight of 413.32 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-1-cyano-2-(3-methylbutylideneamino)-6,7-dihydro-5H-pyrrolizine-3-carboxamide is sourced from PubChem (CID 155569262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).