(Z)-3-[acetyl(2-aminoethyl)amino]-2-cyano-N-(2,5-dimethoxyphenyl)prop-2-enamide

C16H20N4O4 — CID 108850521

IUPAC(Z)-3-[acetyl(2-aminoethyl)amino]-2-cyano-N-(2,5-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(OC)c(NC(=O)/C(C#N)=C\N(CCN)C(C)=O)c1
InChIInChI=1S/C16H20N4O4/c1-11(21)20(7-6-17)10-12(9-18)16(22)19-14-8-13(23-2)4-5-15(14)24-3/h4-5,8,10H,6-7,17H2,1-3H3,(H,19,22)/b12-10-
InChIKeyXUTNMFZLMVMWCY-BENRWUELSA-N
MW332.36 g/mol
LogP0.86
Rot. Bonds7

About (Z)-3-[acetyl(2-aminoethyl)amino]-2-cyano-N-(2,5-dimethoxyphenyl)prop-2-enamide

(Z)-3-[acetyl(2-aminoethyl)amino]-2-cyano-N-(2,5-dimethoxyphenyl)prop-2-enamide (PubChem CID 108850521) has the molecular formula C16H20N4O4 and a molecular weight of 332.36 g/mol. Its IUPAC name is (Z)-3-[acetyl(2-aminoethyl)amino]-2-cyano-N-(2,5-dimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[acetyl(2-aminoethyl)amino]-2-cyano-N-(2,5-dimethoxyphenyl)prop-2-enamide
PubChem CID108850521
Molecular FormulaC16H20N4O4
Molecular Weight332.36 g/mol
Exact Mass332.15
IUPAC Name(Z)-3-[acetyl(2-aminoethyl)amino]-2-cyano-N-(2,5-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(OC)c(NC(=O)/C(C#N)=C\N(CCN)C(C)=O)c1
InChIInChI=1S/C16H20N4O4/c1-11(21)20(7-6-17)10-12(9-18)16(22)19-14-8-13(23-2)4-5-15(14)24-3/h4-5,8,10H,6-7,17H2,1-3H3,(H,19,22)/b12-10-
InChIKeyXUTNMFZLMVMWCY-BENRWUELSA-N
XLogP0.86
TPSA117.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-[acetyl(2-aminoethyl)amino]-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide
CID 108826003
(Z)-3-[acetyl(2-aminoethyl)amino]-2-cyano-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108839013
(Z)-3-[acetyl(2-aminoethyl)amino]-2-cyano-N-(4-hydroxy-2-methylphenyl)prop-2-enamide
CID 108843438
(Z)-2-cyano-N-(2,4-dimethoxyphenyl)-3-(dimethylamino)prop-2-enamide
CID 20849753
(Z)-2-cyano-N-(2,5-dimethoxyphenyl)-3-[(2-fluorophenyl)methylamino]prop-2-enamide
CID 108850526
(Z)-2-cyano-3-(2,5-dimethoxyanilino)-N-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 108858177
(Z)-3-(3-chloropropylamino)-2-cyano-N-(2,5-dimethoxyphenyl)prop-2-enamide
CID 108850364
(E)-2-cyano-N-(2,5-dimethoxyphenyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 19172841
(Z)-N-(4-acetamidophenyl)-2-cyano-3-(2,5-dimethoxyanilino)prop-2-enamide
CID 108818475
(Z)-2-cyano-3-(2,6-dichloroanilino)-N-(2,5-dimethoxyphenyl)prop-2-enamide
CID 108850548
2-cyano-N-(2,5-dimethoxyphenyl)-3-thiophen-2-ylprop-2-enamide
CID 4504662
(Z)-3-[4-chloro-2-(trifluoromethyl)anilino]-2-cyano-N-(2,5-dimethoxyphenyl)prop-2-enamide
CID 108850545

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[acetyl(2-aminoethyl)amino]-2-cyano-N-(2,5-dimethoxyphenyl)prop-2-enamide?
The IUPAC name of (Z)-3-[acetyl(2-aminoethyl)amino]-2-cyano-N-(2,5-dimethoxyphenyl)prop-2-enamide (CID 108850521) is (Z)-3-[acetyl(2-aminoethyl)amino]-2-cyano-N-(2,5-dimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-[acetyl(2-aminoethyl)amino]-2-cyano-N-(2,5-dimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-[acetyl(2-aminoethyl)amino]-2-cyano-N-(2,5-dimethoxyphenyl)prop-2-enamide is COc1ccc(OC)c(NC(=O)/C(C#N)=C\N(CCN)C(C)=O)c1.
What is the InChIKey of (Z)-3-[acetyl(2-aminoethyl)amino]-2-cyano-N-(2,5-dimethoxyphenyl)prop-2-enamide?
The InChIKey is XUTNMFZLMVMWCY-BENRWUELSA-N. The full InChI is InChI=1S/C16H20N4O4/c1-11(21)20(7-6-17)10-12(9-18)16(22)19-14-8-13(23-2)4-5-15(14)24-3/h4-5,8,10H,6-7,17H2,1-3H3,(H,19,22)/b12-10-.
What are the key properties of (Z)-3-[acetyl(2-aminoethyl)amino]-2-cyano-N-(2,5-dimethoxyphenyl)prop-2-enamide?
(Z)-3-[acetyl(2-aminoethyl)amino]-2-cyano-N-(2,5-dimethoxyphenyl)prop-2-enamide has a molecular weight of 332.36 g/mol, XLogP of 0.86, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[acetyl(2-aminoethyl)amino]-2-cyano-N-(2,5-dimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 108850521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).