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

C19H19ClN4O2 — CID 51039302

IUPAC2-(3-chloropropanoylamino)-1-cyano-N-(2-methylphenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide
SMILESCc1ccccc1NC(=O)c1c(NC(=O)CCCl)c(C#N)c2n1CCC2
InChIInChI=1S/C19H19ClN4O2/c1-12-5-2-3-6-14(12)22-19(26)18-17(23-16(25)8-9-20)13(11-21)15-7-4-10-24(15)18/h2-3,5-6H,4,7-10H2,1H3,(H,22,26)(H,23,25)
InChIKeyIXQOJQFCJHTTJI-UHFFFAOYSA-N
MW370.84 g/mol
LogP3.43
Rot. Bonds5

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

2-(3-chloropropanoylamino)-1-cyano-N-(2-methylphenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide (PubChem CID 51039302) has the molecular formula C19H19ClN4O2 and a molecular weight of 370.84 g/mol. Its IUPAC name is 2-(3-chloropropanoylamino)-1-cyano-N-(2-methylphenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide.

Molecular Properties

Compound Name2-(3-chloropropanoylamino)-1-cyano-N-(2-methylphenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide
PubChem CID51039302
Molecular FormulaC19H19ClN4O2
Molecular Weight370.84 g/mol
Exact Mass370.12
IUPAC Name2-(3-chloropropanoylamino)-1-cyano-N-(2-methylphenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide
SMILESCc1ccccc1NC(=O)c1c(NC(=O)CCCl)c(C#N)c2n1CCC2
InChIInChI=1S/C19H19ClN4O2/c1-12-5-2-3-6-14(12)22-19(26)18-17(23-16(25)8-9-20)13(11-21)15-7-4-10-24(15)18/h2-3,5-6H,4,7-10H2,1H3,(H,22,26)(H,23,25)
InChIKeyIXQOJQFCJHTTJI-UHFFFAOYSA-N
XLogP3.43
TPSA86.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.84
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(5-benzoyl-7-cyano-2,3-dihydro-1H-pyrrolizin-6-yl)-2-chloroacetamide
CID 872979
N-(4-chlorophenyl)-1-cyano-2-(pyridin-3-ylmethylideneamino)-6,7-dihydro-5H-pyrrolizine-3-carboxamide
CID 137641244
1-cyano-N-phenyl-2-(pyridin-3-ylmethylideneamino)-6,7-dihydro-5H-pyrrolizine-3-carboxamide
CID 137652097
1-cyano-N-(4-methylphenyl)-2-(pyridin-3-ylmethylideneamino)-6,7-dihydro-5H-pyrrolizine-3-carboxamide
CID 137653651
2-(benzylideneamino)-N-(4-bromophenyl)-1-cyano-6,7-dihydro-5H-pyrrolizine-3-carboxamide
CID 155523362
N-(4-bromophenyl)-1-cyano-2-(propylideneamino)-6,7-dihydro-5H-pyrrolizine-3-carboxamide
CID 155527652
1-cyano-2-(2-ethyl-4-oxo-1,3-thiazolidin-3-yl)-N-(4-methylphenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide
CID 155531595
1-cyano-2-(2-ethyl-4-oxo-1,3-thiazolidin-3-yl)-N-phenyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide
CID 155534811
N-(4-chlorophenyl)-1-cyano-2-(propylideneamino)-6,7-dihydro-5H-pyrrolizine-3-carboxamide
CID 155534995
N-(4-chlorophenyl)-1-cyano-2-(2-ethyl-4-oxo-1,3-thiazolidin-3-yl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide
CID 155544451
1-cyano-N-phenyl-2-(propylideneamino)-6,7-dihydro-5H-pyrrolizine-3-carboxamide
CID 155545512
1-cyano-N-phenyl-2-(propylideneamino)-5,6,7,8-tetrahydroindolizine-3-carboxamide
CID 155553481

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloropropanoylamino)-1-cyano-N-(2-methylphenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The IUPAC name of 2-(3-chloropropanoylamino)-1-cyano-N-(2-methylphenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide (CID 51039302) is 2-(3-chloropropanoylamino)-1-cyano-N-(2-methylphenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide.
What is the SMILES notation for 2-(3-chloropropanoylamino)-1-cyano-N-(2-methylphenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The canonical SMILES for 2-(3-chloropropanoylamino)-1-cyano-N-(2-methylphenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide is Cc1ccccc1NC(=O)c1c(NC(=O)CCCl)c(C#N)c2n1CCC2.
What is the InChIKey of 2-(3-chloropropanoylamino)-1-cyano-N-(2-methylphenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The InChIKey is IXQOJQFCJHTTJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O2/c1-12-5-2-3-6-14(12)22-19(26)18-17(23-16(25)8-9-20)13(11-21)15-7-4-10-24(15)18/h2-3,5-6H,4,7-10H2,1H3,(H,22,26)(H,23,25).
What are the key properties of 2-(3-chloropropanoylamino)-1-cyano-N-(2-methylphenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
2-(3-chloropropanoylamino)-1-cyano-N-(2-methylphenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide has a molecular weight of 370.84 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloropropanoylamino)-1-cyano-N-(2-methylphenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide is sourced from PubChem (CID 51039302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).