(E)-3-[4-(cyanomethoxy)phenyl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide

C21H19N3O3 — CID 27838110

IUPAC(E)-3-[4-(cyanomethoxy)phenyl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
SMILESN#CCOc1ccc(/C=C/C(=O)Nc2ccc(N3CCCC3=O)cc2)cc1
InChIInChI=1S/C21H19N3O3/c22-13-15-27-19-10-3-16(4-11-19)5-12-20(25)23-17-6-8-18(9-7-17)24-14-1-2-21(24)26/h3-12H,1-2,14-15H2,(H,23,25)/b12-5+
InChIKeyIKOPAFOFCQIJSQ-LFYBBSHMSA-N
MW361.40 g/mol
LogP3.37
Rot. Bonds6

About (E)-3-[4-(cyanomethoxy)phenyl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide

(E)-3-[4-(cyanomethoxy)phenyl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide (PubChem CID 27838110) has the molecular formula C21H19N3O3 and a molecular weight of 361.40 g/mol. Its IUPAC name is (E)-3-[4-(cyanomethoxy)phenyl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(cyanomethoxy)phenyl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
PubChem CID27838110
Molecular FormulaC21H19N3O3
Molecular Weight361.40 g/mol
Exact Mass361.14
IUPAC Name(E)-3-[4-(cyanomethoxy)phenyl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
SMILESN#CCOc1ccc(/C=C/C(=O)Nc2ccc(N3CCCC3=O)cc2)cc1
InChIInChI=1S/C21H19N3O3/c22-13-15-27-19-10-3-16(4-11-19)5-12-20(25)23-17-6-8-18(9-7-17)24-14-1-2-21(24)26/h3-12H,1-2,14-15H2,(H,23,25)/b12-5+
InChIKeyIKOPAFOFCQIJSQ-LFYBBSHMSA-N
XLogP3.37
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 53.37
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

(E)-3-(4-fluorophenyl)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 8716549
(E)-N-[3-(3-cyanopropoxy)phenyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 94619029
(E)-N-[4-(diethylamino)phenyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 46410099
(E)-N-(4-chlorophenyl)-3-[4-(cyanomethoxy)phenyl]prop-2-enamide
CID 26581088
(E)-N-(4-bromophenyl)-3-[4-(cyanomethoxy)phenyl]prop-2-enamide
CID 26537076
N-[4-(methylsulfanylmethyl)phenyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 72685032
3-[4-(cyanomethoxy)phenyl]-N-[4-(2-hydroxyethyl)phenyl]prop-2-enamide
CID 110922915
methyl 4-[(E)-3-[4-(cyanomethoxy)anilino]-3-oxoprop-1-enyl]benzoate
CID 30873433
(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]-N-[4-(2,2,2-trifluoroethylsulfamoyl)phenyl]prop-2-enamide
CID 25469691
(E)-3-(3-chloro-4-methylphenyl)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 8748149
(E)-N-[2-(4-chlorophenoxy)ethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 26126122
(E)-N-(2,5-diethoxyphenyl)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 41295334

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(cyanomethoxy)phenyl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-[4-(cyanomethoxy)phenyl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide (CID 27838110) is (E)-3-[4-(cyanomethoxy)phenyl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[4-(cyanomethoxy)phenyl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-[4-(cyanomethoxy)phenyl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide is N#CCOc1ccc(/C=C/C(=O)Nc2ccc(N3CCCC3=O)cc2)cc1.
What is the InChIKey of (E)-3-[4-(cyanomethoxy)phenyl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide?
The InChIKey is IKOPAFOFCQIJSQ-LFYBBSHMSA-N. The full InChI is InChI=1S/C21H19N3O3/c22-13-15-27-19-10-3-16(4-11-19)5-12-20(25)23-17-6-8-18(9-7-17)24-14-1-2-21(24)26/h3-12H,1-2,14-15H2,(H,23,25)/b12-5+.
What are the key properties of (E)-3-[4-(cyanomethoxy)phenyl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide?
(E)-3-[4-(cyanomethoxy)phenyl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide has a molecular weight of 361.40 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(cyanomethoxy)phenyl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 27838110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).