N-[4-[(Z)-3-(1-cyano-3-methyl-6,7-dihydro-5H-pyrrolizin-2-yl)-3-oxoprop-1-enyl]phenyl]acetamide

C20H19N3O2 — CID 97464417

IUPACN-[4-[(Z)-3-(1-cyano-3-methyl-6,7-dihydro-5H-pyrrolizin-2-yl)-3-oxoprop-1-enyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(/C=C\C(=O)c2c(C#N)c3n(c2C)CCC3)cc1
InChIInChI=1S/C20H19N3O2/c1-13-20(17(12-21)18-4-3-11-23(13)18)19(25)10-7-15-5-8-16(9-6-15)22-14(2)24/h5-10H,3-4,11H2,1-2H3,(H,22,24)/b10-7-
InChIKeyZOHUZSOKTBTYGR-YFHOEESVSA-N
MW333.39 g/mol
LogP3.47
Rot. Bonds4

About N-[4-[(Z)-3-(1-cyano-3-methyl-6,7-dihydro-5H-pyrrolizin-2-yl)-3-oxoprop-1-enyl]phenyl]acetamide

N-[4-[(Z)-3-(1-cyano-3-methyl-6,7-dihydro-5H-pyrrolizin-2-yl)-3-oxoprop-1-enyl]phenyl]acetamide (PubChem CID 97464417) has the molecular formula C20H19N3O2 and a molecular weight of 333.39 g/mol. Its IUPAC name is N-[4-[(Z)-3-(1-cyano-3-methyl-6,7-dihydro-5H-pyrrolizin-2-yl)-3-oxoprop-1-enyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(Z)-3-(1-cyano-3-methyl-6,7-dihydro-5H-pyrrolizin-2-yl)-3-oxoprop-1-enyl]phenyl]acetamide
PubChem CID97464417
Molecular FormulaC20H19N3O2
Molecular Weight333.39 g/mol
Exact Mass333.15
IUPAC NameN-[4-[(Z)-3-(1-cyano-3-methyl-6,7-dihydro-5H-pyrrolizin-2-yl)-3-oxoprop-1-enyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(/C=C\C(=O)c2c(C#N)c3n(c2C)CCC3)cc1
InChIInChI=1S/C20H19N3O2/c1-13-20(17(12-21)18-4-3-11-23(13)18)19(25)10-7-15-5-8-16(9-6-15)22-14(2)24/h5-10H,3-4,11H2,1-2H3,(H,22,24)/b10-7-
InChIKeyZOHUZSOKTBTYGR-YFHOEESVSA-N
XLogP3.47
TPSA74.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[(E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)prop-2-enoyl]-3-methyl-6,7-dihydro-5H-pyrrolizine-1-carbonitrile
CID 91642354
N-[4-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]phenyl]acetamide
CID 39878522
N-[4-[(E)-3-oxo-3-piperidin-1-ylprop-1-enyl]phenyl]acetamide
CID 36866079
N-[4-[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-oxoprop-1-enyl]phenyl]acetamide
CID 47824633
N-[4-[(1Z,4E)-5-(4-acetamidophenyl)-3-oxopenta-1,4-dienyl]phenyl]acetamide
CID 92840931
1-cyano-2-[(4-methoxyphenyl)methylideneamino]-N-(4-methylphenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide
CID 45112438
N-[4-[(E)-3-oxo-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]prop-1-enyl]phenyl]acetamide
CID 78863171
N-(4-bromophenyl)-1-cyano-2-[(4-hydroxyphenyl)methylideneamino]-6,7-dihydro-5H-pyrrolizine-3-carboxamide
CID 155554424
N-[4-[(E)-3-cyclopropyl-3-oxoprop-1-enyl]phenyl]acetamide
CID 23455779
N-[4-[(E)-3-(4-methyl-1,4-diazepan-1-yl)-3-oxoprop-1-enyl]phenyl]acetamide
CID 78839205
(E)-3-(4-acetamidophenyl)-N-methylprop-2-enamide
CID 47142125
N-[4-[(E)-3-(3-methyl-1-benzofuran-2-yl)-3-oxoprop-1-enyl]phenyl]acetamide
CID 34046952

Frequently Asked Questions

What is the IUPAC name of N-[4-[(Z)-3-(1-cyano-3-methyl-6,7-dihydro-5H-pyrrolizin-2-yl)-3-oxoprop-1-enyl]phenyl]acetamide?
The IUPAC name of N-[4-[(Z)-3-(1-cyano-3-methyl-6,7-dihydro-5H-pyrrolizin-2-yl)-3-oxoprop-1-enyl]phenyl]acetamide (CID 97464417) is N-[4-[(Z)-3-(1-cyano-3-methyl-6,7-dihydro-5H-pyrrolizin-2-yl)-3-oxoprop-1-enyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[(Z)-3-(1-cyano-3-methyl-6,7-dihydro-5H-pyrrolizin-2-yl)-3-oxoprop-1-enyl]phenyl]acetamide?
The canonical SMILES for N-[4-[(Z)-3-(1-cyano-3-methyl-6,7-dihydro-5H-pyrrolizin-2-yl)-3-oxoprop-1-enyl]phenyl]acetamide is CC(=O)Nc1ccc(/C=C\C(=O)c2c(C#N)c3n(c2C)CCC3)cc1.
What is the InChIKey of N-[4-[(Z)-3-(1-cyano-3-methyl-6,7-dihydro-5H-pyrrolizin-2-yl)-3-oxoprop-1-enyl]phenyl]acetamide?
The InChIKey is ZOHUZSOKTBTYGR-YFHOEESVSA-N. The full InChI is InChI=1S/C20H19N3O2/c1-13-20(17(12-21)18-4-3-11-23(13)18)19(25)10-7-15-5-8-16(9-6-15)22-14(2)24/h5-10H,3-4,11H2,1-2H3,(H,22,24)/b10-7-.
What are the key properties of N-[4-[(Z)-3-(1-cyano-3-methyl-6,7-dihydro-5H-pyrrolizin-2-yl)-3-oxoprop-1-enyl]phenyl]acetamide?
N-[4-[(Z)-3-(1-cyano-3-methyl-6,7-dihydro-5H-pyrrolizin-2-yl)-3-oxoprop-1-enyl]phenyl]acetamide has a molecular weight of 333.39 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(Z)-3-(1-cyano-3-methyl-6,7-dihydro-5H-pyrrolizin-2-yl)-3-oxoprop-1-enyl]phenyl]acetamide is sourced from PubChem (CID 97464417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).