2-[4-[(E)-3-(2-naphthalen-1-ylpyrrolidin-1-yl)-3-oxoprop-1-enyl]phenoxy]acetamide

C25H24N2O3 — CID 60575893

IUPAC2-[4-[(E)-3-(2-naphthalen-1-ylpyrrolidin-1-yl)-3-oxoprop-1-enyl]phenoxy]acetamide
SMILESNC(=O)COc1ccc(/C=C/C(=O)N2CCCC2c2cccc3ccccc23)cc1
InChIInChI=1S/C25H24N2O3/c26-24(28)17-30-20-13-10-18(11-14-20)12-15-25(29)27-16-4-9-23(27)22-8-3-6-19-5-1-2-7-21(19)22/h1-3,5-8,10-15,23H,4,9,16-17H2,(H2,26,28)/b15-12+
InChIKeyLFFGMQMMUJVVBI-NTCAYCPXSA-N
MW400.48 g/mol
LogP4.08
Rot. Bonds6

About 2-[4-[(E)-3-(2-naphthalen-1-ylpyrrolidin-1-yl)-3-oxoprop-1-enyl]phenoxy]acetamide

2-[4-[(E)-3-(2-naphthalen-1-ylpyrrolidin-1-yl)-3-oxoprop-1-enyl]phenoxy]acetamide (PubChem CID 60575893) has the molecular formula C25H24N2O3 and a molecular weight of 400.48 g/mol. Its IUPAC name is 2-[4-[(E)-3-(2-naphthalen-1-ylpyrrolidin-1-yl)-3-oxoprop-1-enyl]phenoxy]acetamide.

Molecular Properties

Compound Name2-[4-[(E)-3-(2-naphthalen-1-ylpyrrolidin-1-yl)-3-oxoprop-1-enyl]phenoxy]acetamide
PubChem CID60575893
Molecular FormulaC25H24N2O3
Molecular Weight400.48 g/mol
Exact Mass400.18
IUPAC Name2-[4-[(E)-3-(2-naphthalen-1-ylpyrrolidin-1-yl)-3-oxoprop-1-enyl]phenoxy]acetamide
SMILESNC(=O)COc1ccc(/C=C/C(=O)N2CCCC2c2cccc3ccccc23)cc1
InChIInChI=1S/C25H24N2O3/c26-24(28)17-30-20-13-10-18(11-14-20)12-15-25(29)27-16-4-9-23(27)22-8-3-6-19-5-1-2-7-21(19)22/h1-3,5-8,10-15,23H,4,9,16-17H2,(H2,26,28)/b15-12+
InChIKeyLFFGMQMMUJVVBI-NTCAYCPXSA-N
XLogP4.08
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 54.08
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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Related Compounds

2-[4-[(E)-3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]phenoxy]acetamide
CID 17466460
2-[4-[(E)-3-oxo-3-[(2R)-2-propan-2-ylpyrrolidin-1-yl]prop-1-enyl]phenoxy]acetamide
CID 95585648
2-[4-[3-(3-aminopiperidin-1-yl)-3-oxoprop-1-enyl]phenoxy]acetamide;hydrochloride
CID 126781826
2-[4-[(E)-3-[3-(methylamino)piperidin-1-yl]-3-oxoprop-1-enyl]phenoxy]acetamide
CID 122133625
2-[4-[(E)-3-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetamide
CID 46637659
(E)-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 46637134
2-[4-[(E)-3-[4-(2-chlorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenoxy]acetamide
CID 134030137
(E)-1-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one
CID 46647186
2-[4-[(E)-3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxoprop-1-enyl]phenoxy]acetamide
CID 9488148
2-naphthalen-1-yl-N-pyridin-2-ylpyrrolidine-1-carboxamide
CID 47849269
(E)-1-[2-[6-[(dimethylamino)methyl]-2-pyridinyl]pyrrolidin-1-yl]-3-phenylprop-2-en-1-one
CID 110107615
(E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)prop-2-enamide
CID 134030162

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-(2-naphthalen-1-ylpyrrolidin-1-yl)-3-oxoprop-1-enyl]phenoxy]acetamide?
The IUPAC name of 2-[4-[(E)-3-(2-naphthalen-1-ylpyrrolidin-1-yl)-3-oxoprop-1-enyl]phenoxy]acetamide (CID 60575893) is 2-[4-[(E)-3-(2-naphthalen-1-ylpyrrolidin-1-yl)-3-oxoprop-1-enyl]phenoxy]acetamide.
What is the SMILES notation for 2-[4-[(E)-3-(2-naphthalen-1-ylpyrrolidin-1-yl)-3-oxoprop-1-enyl]phenoxy]acetamide?
The canonical SMILES for 2-[4-[(E)-3-(2-naphthalen-1-ylpyrrolidin-1-yl)-3-oxoprop-1-enyl]phenoxy]acetamide is NC(=O)COc1ccc(/C=C/C(=O)N2CCCC2c2cccc3ccccc23)cc1.
What is the InChIKey of 2-[4-[(E)-3-(2-naphthalen-1-ylpyrrolidin-1-yl)-3-oxoprop-1-enyl]phenoxy]acetamide?
The InChIKey is LFFGMQMMUJVVBI-NTCAYCPXSA-N. The full InChI is InChI=1S/C25H24N2O3/c26-24(28)17-30-20-13-10-18(11-14-20)12-15-25(29)27-16-4-9-23(27)22-8-3-6-19-5-1-2-7-21(19)22/h1-3,5-8,10-15,23H,4,9,16-17H2,(H2,26,28)/b15-12+.
What are the key properties of 2-[4-[(E)-3-(2-naphthalen-1-ylpyrrolidin-1-yl)-3-oxoprop-1-enyl]phenoxy]acetamide?
2-[4-[(E)-3-(2-naphthalen-1-ylpyrrolidin-1-yl)-3-oxoprop-1-enyl]phenoxy]acetamide has a molecular weight of 400.48 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-(2-naphthalen-1-ylpyrrolidin-1-yl)-3-oxoprop-1-enyl]phenoxy]acetamide is sourced from PubChem (CID 60575893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).