(Z)-2-cyano-3-(3,4-diethoxyanilino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide

C21H28N4O4 — CID 108815458

IUPAC(Z)-2-cyano-3-(3,4-diethoxyanilino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
SMILESCCOc1ccc(N/C=C(/C#N)C(=O)NCCCN2CCCC2=O)cc1OCC
InChIInChI=1S/C21H28N4O4/c1-3-28-18-9-8-17(13-19(18)29-4-2)24-15-16(14-22)21(27)23-10-6-12-25-11-5-7-20(25)26/h8-9,13,15,24H,3-7,10-12H2,1-2H3,(H,23,27)/b16-15-
InChIKeyCQCDSBPZYWFCPD-NXVVXOECSA-N
MW400.48 g/mol
LogP2.43
Rot. Bonds11

About (Z)-2-cyano-3-(3,4-diethoxyanilino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide

(Z)-2-cyano-3-(3,4-diethoxyanilino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide (PubChem CID 108815458) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is (Z)-2-cyano-3-(3,4-diethoxyanilino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(3,4-diethoxyanilino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
PubChem CID108815458
Molecular FormulaC21H28N4O4
Molecular Weight400.48 g/mol
Exact Mass400.21
IUPAC Name(Z)-2-cyano-3-(3,4-diethoxyanilino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
SMILESCCOc1ccc(N/C=C(/C#N)C(=O)NCCCN2CCCC2=O)cc1OCC
InChIInChI=1S/C21H28N4O4/c1-3-28-18-9-8-17(13-19(18)29-4-2)24-15-16(14-22)21(27)23-10-6-12-25-11-5-7-20(25)26/h8-9,13,15,24H,3-7,10-12H2,1-2H3,(H,23,27)/b16-15-
InChIKeyCQCDSBPZYWFCPD-NXVVXOECSA-N
XLogP2.43
TPSA103.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-cyano-3-[2-(3,4-diethoxyphenyl)ethylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
CID 108815551
(Z)-2-cyano-3-[4-(diethylamino)anilino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
CID 108815564
(Z)-3-(3-bromoanilino)-2-cyano-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
CID 108815549
(Z)-2-cyano-3-(3,4-diethoxyanilino)-N-propylprop-2-enamide
CID 108820292
(Z)-2-cyano-3-(2-methoxyanilino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
CID 108815330
(Z)-3-(4-chloro-3-nitroanilino)-2-cyano-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
CID 108815414
(Z)-2-cyano-3-(2,5-difluoroanilino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
CID 108815633
2-(4-cyano-2-ethoxyphenoxy)-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
CID 46522155
(Z)-2-cyano-3-(2,6-difluoroanilino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
CID 108815478
ethyl 4-[[[(Z)-2-cyano-3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-1-enyl]amino]methyl]benzoate
CID 108815642
(Z)-2-cyano-3-(3-methoxypropylamino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
CID 108815372
(Z)-2-cyano-3-[(3-methoxyphenyl)methylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
CID 108815648

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(3,4-diethoxyanilino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(3,4-diethoxyanilino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide (CID 108815458) is (Z)-2-cyano-3-(3,4-diethoxyanilino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(3,4-diethoxyanilino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(3,4-diethoxyanilino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide is CCOc1ccc(N/C=C(/C#N)C(=O)NCCCN2CCCC2=O)cc1OCC.
What is the InChIKey of (Z)-2-cyano-3-(3,4-diethoxyanilino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide?
The InChIKey is CQCDSBPZYWFCPD-NXVVXOECSA-N. The full InChI is InChI=1S/C21H28N4O4/c1-3-28-18-9-8-17(13-19(18)29-4-2)24-15-16(14-22)21(27)23-10-6-12-25-11-5-7-20(25)26/h8-9,13,15,24H,3-7,10-12H2,1-2H3,(H,23,27)/b16-15-.
What are the key properties of (Z)-2-cyano-3-(3,4-diethoxyanilino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide?
(Z)-2-cyano-3-(3,4-diethoxyanilino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide has a molecular weight of 400.48 g/mol, XLogP of 2.43, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(3,4-diethoxyanilino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide is sourced from PubChem (CID 108815458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).