(E)-2-cyano-3-[2-(diethylamino)-5-nitrophenyl]-N-(4-methoxyphenyl)prop-2-enamide

C21H22N4O4 — CID 126005067

IUPAC(E)-2-cyano-3-[2-(diethylamino)-5-nitrophenyl]-N-(4-methoxyphenyl)prop-2-enamide
SMILESCCN(CC)c1ccc([N+](=O)[O-])cc1/C=C(\C#N)C(=O)Nc1ccc(OC)cc1
InChIInChI=1S/C21H22N4O4/c1-4-24(5-2)20-11-8-18(25(27)28)13-15(20)12-16(14-22)21(26)23-17-6-9-19(29-3)10-7-17/h6-13H,4-5H2,1-3H3,(H,23,26)/b16-12+
InChIKeyQLZHURKWNSIOBI-FOWTUZBSSA-N
MW394.43 g/mol
LogP4.00
Rot. Bonds8

About (E)-2-cyano-3-[2-(diethylamino)-5-nitrophenyl]-N-(4-methoxyphenyl)prop-2-enamide

(E)-2-cyano-3-[2-(diethylamino)-5-nitrophenyl]-N-(4-methoxyphenyl)prop-2-enamide (PubChem CID 126005067) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is (E)-2-cyano-3-[2-(diethylamino)-5-nitrophenyl]-N-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[2-(diethylamino)-5-nitrophenyl]-N-(4-methoxyphenyl)prop-2-enamide
PubChem CID126005067
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Name(E)-2-cyano-3-[2-(diethylamino)-5-nitrophenyl]-N-(4-methoxyphenyl)prop-2-enamide
SMILESCCN(CC)c1ccc([N+](=O)[O-])cc1/C=C(\C#N)C(=O)Nc1ccc(OC)cc1
InChIInChI=1S/C21H22N4O4/c1-4-24(5-2)20-11-8-18(25(27)28)13-15(20)12-16(14-22)21(26)23-17-6-9-19(29-3)10-7-17/h6-13H,4-5H2,1-3H3,(H,23,26)/b16-12+
InChIKeyQLZHURKWNSIOBI-FOWTUZBSSA-N
XLogP4.00
TPSA108.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-(2-chloro-5-nitrophenyl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 94841564
(E)-2-cyano-3-[2-(dimethylamino)-5-nitrophenyl]-N-phenylprop-2-enamide
CID 126004480
ethyl (E)-2-cyano-3-[2-(diethylamino)-5-nitrophenyl]prop-2-enoate
CID 126003504
(E)-2-cyano-3-[4-(diethylamino)phenyl]-N-(4-methoxyphenyl)prop-2-enamide
CID 682401
(E)-2-cyano-N-cyclohexyl-3-[2-(diethylamino)-5-nitrophenyl]prop-2-enamide
CID 126009751
2-cyano-3-(4-methoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 2866105
(Z)-2-cyano-3-[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]-N-(4-methoxyphenyl)prop-2-enamide
CID 1352638
(Z)-2-cyano-N-(4-methoxyphenyl)-3-[5-(2-methyl-4-nitrophenyl)furan-2-yl]prop-2-enamide
CID 1352963
(E)-2-cyano-3-[2-(dimethylamino)-5-nitrophenyl]-N-(2-methoxyphenyl)prop-2-enamide
CID 126006719
2-cyano-N-(4-methoxyphenyl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enamide
CID 1351131
(Z)-2-cyano-3-[5-(diethylamino)furan-2-yl]-N-(4-methoxyphenyl)prop-2-enamide
CID 767818
(E)-2-cyano-3-(2,4-dimethylphenyl)-N-(4-methoxyphenyl)prop-2-enamide
CID 7972166

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[2-(diethylamino)-5-nitrophenyl]-N-(4-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[2-(diethylamino)-5-nitrophenyl]-N-(4-methoxyphenyl)prop-2-enamide (CID 126005067) is (E)-2-cyano-3-[2-(diethylamino)-5-nitrophenyl]-N-(4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[2-(diethylamino)-5-nitrophenyl]-N-(4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[2-(diethylamino)-5-nitrophenyl]-N-(4-methoxyphenyl)prop-2-enamide is CCN(CC)c1ccc([N+](=O)[O-])cc1/C=C(\C#N)C(=O)Nc1ccc(OC)cc1.
What is the InChIKey of (E)-2-cyano-3-[2-(diethylamino)-5-nitrophenyl]-N-(4-methoxyphenyl)prop-2-enamide?
The InChIKey is QLZHURKWNSIOBI-FOWTUZBSSA-N. The full InChI is InChI=1S/C21H22N4O4/c1-4-24(5-2)20-11-8-18(25(27)28)13-15(20)12-16(14-22)21(26)23-17-6-9-19(29-3)10-7-17/h6-13H,4-5H2,1-3H3,(H,23,26)/b16-12+.
What are the key properties of (E)-2-cyano-3-[2-(diethylamino)-5-nitrophenyl]-N-(4-methoxyphenyl)prop-2-enamide?
(E)-2-cyano-3-[2-(diethylamino)-5-nitrophenyl]-N-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 394.43 g/mol, XLogP of 4.00, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[2-(diethylamino)-5-nitrophenyl]-N-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 126005067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).