N-[4-[(E)-3-[3-(2-methoxyphenyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]phenyl]acetamide

C22H24N2O3 — CID 119099082

IUPACN-[4-[(E)-3-[3-(2-methoxyphenyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]phenyl]acetamide
SMILESCOc1ccccc1C1CCN(C(=O)/C=C/c2ccc(NC(C)=O)cc2)C1
InChIInChI=1S/C22H24N2O3/c1-16(25)23-19-10-7-17(8-11-19)9-12-22(26)24-14-13-18(15-24)20-5-3-4-6-21(20)27-2/h3-12,18H,13-15H2,1-2H3,(H,23,25)/b12-9+
InChIKeyRNAZYXXOZJZLCE-FMIVXFBMSA-N
MW364.45 g/mol
LogP3.68
Rot. Bonds5

About N-[4-[(E)-3-[3-(2-methoxyphenyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]phenyl]acetamide

N-[4-[(E)-3-[3-(2-methoxyphenyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]phenyl]acetamide (PubChem CID 119099082) has the molecular formula C22H24N2O3 and a molecular weight of 364.45 g/mol. Its IUPAC name is N-[4-[(E)-3-[3-(2-methoxyphenyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(E)-3-[3-(2-methoxyphenyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]phenyl]acetamide
PubChem CID119099082
Molecular FormulaC22H24N2O3
Molecular Weight364.45 g/mol
Exact Mass364.18
IUPAC NameN-[4-[(E)-3-[3-(2-methoxyphenyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]phenyl]acetamide
SMILESCOc1ccccc1C1CCN(C(=O)/C=C/c2ccc(NC(C)=O)cc2)C1
InChIInChI=1S/C22H24N2O3/c1-16(25)23-19-10-7-17(8-11-19)9-12-22(26)24-14-13-18(15-24)20-5-3-4-6-21(20)27-2/h3-12,18H,13-15H2,1-2H3,(H,23,25)/b12-9+
InChIKeyRNAZYXXOZJZLCE-FMIVXFBMSA-N
XLogP3.68
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-3-[3-(2-methoxyphenyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]phenyl]acetamide?
The IUPAC name of N-[4-[(E)-3-[3-(2-methoxyphenyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]phenyl]acetamide (CID 119099082) is N-[4-[(E)-3-[3-(2-methoxyphenyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[(E)-3-[3-(2-methoxyphenyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]phenyl]acetamide?
The canonical SMILES for N-[4-[(E)-3-[3-(2-methoxyphenyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]phenyl]acetamide is COc1ccccc1C1CCN(C(=O)/C=C/c2ccc(NC(C)=O)cc2)C1.
What is the InChIKey of N-[4-[(E)-3-[3-(2-methoxyphenyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]phenyl]acetamide?
The InChIKey is RNAZYXXOZJZLCE-FMIVXFBMSA-N. The full InChI is InChI=1S/C22H24N2O3/c1-16(25)23-19-10-7-17(8-11-19)9-12-22(26)24-14-13-18(15-24)20-5-3-4-6-21(20)27-2/h3-12,18H,13-15H2,1-2H3,(H,23,25)/b12-9+.
What are the key properties of N-[4-[(E)-3-[3-(2-methoxyphenyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]phenyl]acetamide?
N-[4-[(E)-3-[3-(2-methoxyphenyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]phenyl]acetamide has a molecular weight of 364.45 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-3-[3-(2-methoxyphenyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]phenyl]acetamide is sourced from PubChem (CID 119099082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).