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

C16H20N4O3 — CID 108815444

IUPAC(Z)-2-cyano-3-(furan-2-ylmethylamino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
SMILESN#C/C(=C/NCc1ccco1)C(=O)NCCCN1CCCC1=O
InChIInChI=1S/C16H20N4O3/c17-10-13(11-18-12-14-4-2-9-23-14)16(22)19-6-3-8-20-7-1-5-15(20)21/h2,4,9,11,18H,1,3,5-8,12H2,(H,19,22)/b13-11-
InChIKeyXZLCLUIDFYXQQU-QBFSEMIESA-N
MW316.36 g/mol
LogP0.91
Rot. Bonds8

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

(Z)-2-cyano-3-(furan-2-ylmethylamino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide (PubChem CID 108815444) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is (Z)-2-cyano-3-(furan-2-ylmethylamino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(furan-2-ylmethylamino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
PubChem CID108815444
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC Name(Z)-2-cyano-3-(furan-2-ylmethylamino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
SMILESN#C/C(=C/NCc1ccco1)C(=O)NCCCN1CCCC1=O
InChIInChI=1S/C16H20N4O3/c17-10-13(11-18-12-14-4-2-9-23-14)16(22)19-6-3-8-20-7-1-5-15(20)21/h2,4,9,11,18H,1,3,5-8,12H2,(H,19,22)/b13-11-
InChIKeyXZLCLUIDFYXQQU-QBFSEMIESA-N
XLogP0.91
TPSA98.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 50.91
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)-2-cyano-N-(furan-2-ylmethyl)-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-2-enamide
CID 108863256
(Z)-3-[(2-bromophenyl)methylamino]-2-cyano-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
CID 108815646
(Z)-2-cyano-3-[(3-methoxyphenyl)methylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
CID 108815648
(Z)-2-cyano-3-(3-formamidopropylamino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
CID 108815541
1-(furan-2-ylmethyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea
CID 2211945
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-morpholin-4-ylpropylamino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
CID 108815450
(Z)-2-cyano-3-(2,6-difluoroanilino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
CID 108815478
(Z)-3-(3-bromoanilino)-2-cyano-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
CID 108815549
(Z)-2-cyano-3-(3-methoxypropylamino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
CID 108815372
(Z)-2-cyano-3-(2-methoxyanilino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
CID 108815330
(Z)-2-cyano-3-[2-(3,4-diethoxyphenyl)ethylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
CID 108815551

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(furan-2-ylmethylamino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(furan-2-ylmethylamino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide (CID 108815444) is (Z)-2-cyano-3-(furan-2-ylmethylamino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(furan-2-ylmethylamino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(furan-2-ylmethylamino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide is N#C/C(=C/NCc1ccco1)C(=O)NCCCN1CCCC1=O.
What is the InChIKey of (Z)-2-cyano-3-(furan-2-ylmethylamino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide?
The InChIKey is XZLCLUIDFYXQQU-QBFSEMIESA-N. The full InChI is InChI=1S/C16H20N4O3/c17-10-13(11-18-12-14-4-2-9-23-14)16(22)19-6-3-8-20-7-1-5-15(20)21/h2,4,9,11,18H,1,3,5-8,12H2,(H,19,22)/b13-11-.
What are the key properties of (Z)-2-cyano-3-(furan-2-ylmethylamino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide?
(Z)-2-cyano-3-(furan-2-ylmethylamino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide has a molecular weight of 316.36 g/mol, XLogP of 0.91, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(furan-2-ylmethylamino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide is sourced from PubChem (CID 108815444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).