(Z)-2-cyano-3-[(3-methoxyphenyl)methylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide

C19H24N4O3 — CID 108815648

IUPAC(Z)-2-cyano-3-[(3-methoxyphenyl)methylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
SMILESCOc1cccc(CN/C=C(/C#N)C(=O)NCCCN2CCCC2=O)c1
InChIInChI=1S/C19H24N4O3/c1-26-17-6-2-5-15(11-17)13-21-14-16(12-20)19(25)22-8-4-10-23-9-3-7-18(23)24/h2,5-6,11,14,21H,3-4,7-10,13H2,1H3,(H,22,25)/b16-14-
InChIKeyNIMNKMCEJMYAPM-PEZBUJJGSA-N
MW356.43 g/mol
LogP1.32
Rot. Bonds9

About (Z)-2-cyano-3-[(3-methoxyphenyl)methylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide

(Z)-2-cyano-3-[(3-methoxyphenyl)methylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide (PubChem CID 108815648) has the molecular formula C19H24N4O3 and a molecular weight of 356.43 g/mol. Its IUPAC name is (Z)-2-cyano-3-[(3-methoxyphenyl)methylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[(3-methoxyphenyl)methylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
PubChem CID108815648
Molecular FormulaC19H24N4O3
Molecular Weight356.43 g/mol
Exact Mass356.18
IUPAC Name(Z)-2-cyano-3-[(3-methoxyphenyl)methylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
SMILESCOc1cccc(CN/C=C(/C#N)C(=O)NCCCN2CCCC2=O)c1
InChIInChI=1S/C19H24N4O3/c1-26-17-6-2-5-15(11-17)13-21-14-16(12-20)19(25)22-8-4-10-23-9-3-7-18(23)24/h2,5-6,11,14,21H,3-4,7-10,13H2,1H3,(H,22,25)/b16-14-
InChIKeyNIMNKMCEJMYAPM-PEZBUJJGSA-N
XLogP1.32
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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)-N-butyl-2-cyano-3-[(3-methoxyphenyl)methylamino]prop-2-enamide
CID 108833876
(Z)-2-cyano-3-(furan-2-ylmethylamino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
CID 108815444
ethyl 4-[[[(Z)-2-cyano-3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-1-enyl]amino]methyl]benzoate
CID 108815642
6-[[(Z)-2-cyano-3-[(3-methoxyphenyl)methylamino]prop-2-enoyl]amino]hexanoic acid
CID 108845371
(Z)-2-cyano-3-(3-methoxypropylamino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
CID 108815372
(Z)-3-[(2-bromophenyl)methylamino]-2-cyano-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
CID 108815646
(Z)-2-cyano-3-(2-methoxyanilino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
CID 108815330
(Z)-3-(3-bromoanilino)-2-cyano-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
CID 108815549
(Z)-2-cyano-3-(2,6-difluoroanilino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
CID 108815478
(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-[(3-methoxyphenyl)methylamino]-N-(2-methylpropyl)prop-2-enamide
CID 108833136
(Z)-2-cyano-3-(3-formamidopropylamino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
CID 108815541

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[(3-methoxyphenyl)methylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-[(3-methoxyphenyl)methylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide (CID 108815648) is (Z)-2-cyano-3-[(3-methoxyphenyl)methylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-[(3-methoxyphenyl)methylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-[(3-methoxyphenyl)methylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide is COc1cccc(CN/C=C(/C#N)C(=O)NCCCN2CCCC2=O)c1.
What is the InChIKey of (Z)-2-cyano-3-[(3-methoxyphenyl)methylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide?
The InChIKey is NIMNKMCEJMYAPM-PEZBUJJGSA-N. The full InChI is InChI=1S/C19H24N4O3/c1-26-17-6-2-5-15(11-17)13-21-14-16(12-20)19(25)22-8-4-10-23-9-3-7-18(23)24/h2,5-6,11,14,21H,3-4,7-10,13H2,1H3,(H,22,25)/b16-14-.
What are the key properties of (Z)-2-cyano-3-[(3-methoxyphenyl)methylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide?
(Z)-2-cyano-3-[(3-methoxyphenyl)methylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide has a molecular weight of 356.43 g/mol, XLogP of 1.32, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[(3-methoxyphenyl)methylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide is sourced from PubChem (CID 108815648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).