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

C19H18N4O4 — CID 126006719

IUPAC(E)-2-cyano-3-[2-(dimethylamino)-5-nitrophenyl]-N-(2-methoxyphenyl)prop-2-enamide
SMILESCOc1ccccc1NC(=O)/C(C#N)=C/c1cc([N+](=O)[O-])ccc1N(C)C
InChIInChI=1S/C19H18N4O4/c1-22(2)17-9-8-15(23(25)26)11-13(17)10-14(12-20)19(24)21-16-6-4-5-7-18(16)27-3/h4-11H,1-3H3,(H,21,24)/b14-10+
InChIKeyMNVMYYZPXBKFFJ-GXDHUFHOSA-N
MW366.38 g/mol
LogP3.22
Rot. Bonds6

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

(E)-2-cyano-3-[2-(dimethylamino)-5-nitrophenyl]-N-(2-methoxyphenyl)prop-2-enamide (PubChem CID 126006719) has the molecular formula C19H18N4O4 and a molecular weight of 366.38 g/mol. Its IUPAC name is (E)-2-cyano-3-[2-(dimethylamino)-5-nitrophenyl]-N-(2-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[2-(dimethylamino)-5-nitrophenyl]-N-(2-methoxyphenyl)prop-2-enamide
PubChem CID126006719
Molecular FormulaC19H18N4O4
Molecular Weight366.38 g/mol
Exact Mass366.13
IUPAC Name(E)-2-cyano-3-[2-(dimethylamino)-5-nitrophenyl]-N-(2-methoxyphenyl)prop-2-enamide
SMILESCOc1ccccc1NC(=O)/C(C#N)=C/c1cc([N+](=O)[O-])ccc1N(C)C
InChIInChI=1S/C19H18N4O4/c1-22(2)17-9-8-15(23(25)26)11-13(17)10-14(12-20)19(24)21-16-6-4-5-7-18(16)27-3/h4-11H,1-3H3,(H,21,24)/b14-10+
InChIKeyMNVMYYZPXBKFFJ-GXDHUFHOSA-N
XLogP3.22
TPSA108.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 53.22
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

(E)-2-cyano-3-[2-(dimethylamino)-5-nitrophenyl]-N-phenylprop-2-enamide
CID 126004480
(E)-2-cyano-N,3-bis(2-methoxyphenyl)prop-2-enamide
CID 2713805
(Z)-2-cyano-3-(2-methoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 124644502
(Z)-3-(2-chlorophenyl)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide
CID 2688789
2-cyano-3-(2,3-dimethoxyphenyl)-N-(2-methyl-5-nitrophenyl)prop-2-enamide
CID 5233621
(Z)-3-(4-bromo-3-nitrophenyl)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide
CID 124658495
(Z)-2-cyano-3-(2-iodophenyl)-N-(2-methoxyphenyl)prop-2-enamide
CID 2688799
[2-[2-cyano-3-(2-methoxy-5-nitroanilino)-3-oxoprop-1-enyl]phenyl] 4-acetamidobenzenesulfonate
CID 3359164
(Z)-2-cyano-3-(4,5-dimethoxy-2-nitrophenyl)-N-(2-methylphenyl)prop-2-enamide
CID 99910383
2-cyano-3-(2,6-dichlorophenyl)-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
CID 4607662
(E)-2-cyano-3-[2-(diethylamino)-5-nitrophenyl]-N-(4-methoxyphenyl)prop-2-enamide
CID 126005067
(E)-3-(6-bromo-1,3-benzodioxol-5-yl)-2-cyano-N-(2-methoxy-5-nitrophenyl)prop-2-enamide
CID 6278330

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[2-(dimethylamino)-5-nitrophenyl]-N-(2-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[2-(dimethylamino)-5-nitrophenyl]-N-(2-methoxyphenyl)prop-2-enamide (CID 126006719) is (E)-2-cyano-3-[2-(dimethylamino)-5-nitrophenyl]-N-(2-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[2-(dimethylamino)-5-nitrophenyl]-N-(2-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[2-(dimethylamino)-5-nitrophenyl]-N-(2-methoxyphenyl)prop-2-enamide is COc1ccccc1NC(=O)/C(C#N)=C/c1cc([N+](=O)[O-])ccc1N(C)C.
What is the InChIKey of (E)-2-cyano-3-[2-(dimethylamino)-5-nitrophenyl]-N-(2-methoxyphenyl)prop-2-enamide?
The InChIKey is MNVMYYZPXBKFFJ-GXDHUFHOSA-N. The full InChI is InChI=1S/C19H18N4O4/c1-22(2)17-9-8-15(23(25)26)11-13(17)10-14(12-20)19(24)21-16-6-4-5-7-18(16)27-3/h4-11H,1-3H3,(H,21,24)/b14-10+.
What are the key properties of (E)-2-cyano-3-[2-(dimethylamino)-5-nitrophenyl]-N-(2-methoxyphenyl)prop-2-enamide?
(E)-2-cyano-3-[2-(dimethylamino)-5-nitrophenyl]-N-(2-methoxyphenyl)prop-2-enamide has a molecular weight of 366.38 g/mol, XLogP of 3.22, 6 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-(dimethylamino)-5-nitrophenyl]-N-(2-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 126006719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).