N-[2-[(2E)-2-ethylidenepent-4-enoyl]cyclohexa-1,5-dien-1-yl]pyrrolidine-2-carboxamide

C18H24N2O2 — CID 123153322

IUPACN-[2-[(2E)-2-ethylidenepent-4-enoyl]cyclohexa-1,5-dien-1-yl]pyrrolidine-2-carboxamide
SMILESC=CC/C(=C\C)C(=O)C1=C(NC(=O)C2CCCN2)C=CCC1
InChIInChI=1S/C18H24N2O2/c1-3-8-13(4-2)17(21)14-9-5-6-10-15(14)20-18(22)16-11-7-12-19-16/h3-4,6,10,16,19H,1,5,7-9,11-12H2,2H3,(H,20,22)/b13-4+
InChIKeyIJCNCAHBPMOHED-YIXHJXPBSA-N
MW300.40 g/mol
LogP2.55
Rot. Bonds6

About N-[2-[(2E)-2-ethylidenepent-4-enoyl]cyclohexa-1,5-dien-1-yl]pyrrolidine-2-carboxamide

N-[2-[(2E)-2-ethylidenepent-4-enoyl]cyclohexa-1,5-dien-1-yl]pyrrolidine-2-carboxamide (PubChem CID 123153322) has the molecular formula C18H24N2O2 and a molecular weight of 300.40 g/mol. Its IUPAC name is N-[2-[(2E)-2-ethylidenepent-4-enoyl]cyclohexa-1,5-dien-1-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[2-[(2E)-2-ethylidenepent-4-enoyl]cyclohexa-1,5-dien-1-yl]pyrrolidine-2-carboxamide
PubChem CID123153322
Molecular FormulaC18H24N2O2
Molecular Weight300.40 g/mol
Exact Mass300.18
IUPAC NameN-[2-[(2E)-2-ethylidenepent-4-enoyl]cyclohexa-1,5-dien-1-yl]pyrrolidine-2-carboxamide
SMILESC=CC/C(=C\C)C(=O)C1=C(NC(=O)C2CCCN2)C=CCC1
InChIInChI=1S/C18H24N2O2/c1-3-8-13(4-2)17(21)14-9-5-6-10-15(14)20-18(22)16-11-7-12-19-16/h3-4,6,10,16,19H,1,5,7-9,11-12H2,2H3,(H,20,22)/b13-4+
InChIKeyIJCNCAHBPMOHED-YIXHJXPBSA-N
XLogP2.55
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2E)-2-ethylidenepent-4-enoyl]cyclohexa-1,5-dien-1-yl]pyrrolidine-2-carboxamide?
The IUPAC name of N-[2-[(2E)-2-ethylidenepent-4-enoyl]cyclohexa-1,5-dien-1-yl]pyrrolidine-2-carboxamide (CID 123153322) is N-[2-[(2E)-2-ethylidenepent-4-enoyl]cyclohexa-1,5-dien-1-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[2-[(2E)-2-ethylidenepent-4-enoyl]cyclohexa-1,5-dien-1-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-[2-[(2E)-2-ethylidenepent-4-enoyl]cyclohexa-1,5-dien-1-yl]pyrrolidine-2-carboxamide is C=CC/C(=C\C)C(=O)C1=C(NC(=O)C2CCCN2)C=CCC1.
What is the InChIKey of N-[2-[(2E)-2-ethylidenepent-4-enoyl]cyclohexa-1,5-dien-1-yl]pyrrolidine-2-carboxamide?
The InChIKey is IJCNCAHBPMOHED-YIXHJXPBSA-N. The full InChI is InChI=1S/C18H24N2O2/c1-3-8-13(4-2)17(21)14-9-5-6-10-15(14)20-18(22)16-11-7-12-19-16/h3-4,6,10,16,19H,1,5,7-9,11-12H2,2H3,(H,20,22)/b13-4+.
What are the key properties of N-[2-[(2E)-2-ethylidenepent-4-enoyl]cyclohexa-1,5-dien-1-yl]pyrrolidine-2-carboxamide?
N-[2-[(2E)-2-ethylidenepent-4-enoyl]cyclohexa-1,5-dien-1-yl]pyrrolidine-2-carboxamide has a molecular weight of 300.40 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2E)-2-ethylidenepent-4-enoyl]cyclohexa-1,5-dien-1-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 123153322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).