(E)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-[4-(methylamino)-3-nitrophenyl]prop-2-enamide

C19H17ClN4O4 — CID 18279645

IUPAC(E)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-[4-(methylamino)-3-nitrophenyl]prop-2-enamide
SMILESCNc1ccc(/C=C(\C#N)C(=O)Nc2cc(C)c(Cl)cc2OC)cc1[N+](=O)[O-]
InChIInChI=1S/C19H17ClN4O4/c1-11-6-16(18(28-3)9-14(11)20)23-19(25)13(10-21)7-12-4-5-15(22-2)17(8-12)24(26)27/h4-9,22H,1-3H3,(H,23,25)/b13-7+
InChIKeyNHJFXEIEEZJWAH-NTUHNPAUSA-N
MW400.82 g/mol
LogP4.15
Rot. Bonds6

About (E)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-[4-(methylamino)-3-nitrophenyl]prop-2-enamide

(E)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-[4-(methylamino)-3-nitrophenyl]prop-2-enamide (PubChem CID 18279645) has the molecular formula C19H17ClN4O4 and a molecular weight of 400.82 g/mol. Its IUPAC name is (E)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-[4-(methylamino)-3-nitrophenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-[4-(methylamino)-3-nitrophenyl]prop-2-enamide
PubChem CID18279645
Molecular FormulaC19H17ClN4O4
Molecular Weight400.82 g/mol
Exact Mass400.09
IUPAC Name(E)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-[4-(methylamino)-3-nitrophenyl]prop-2-enamide
SMILESCNc1ccc(/C=C(\C#N)C(=O)Nc2cc(C)c(Cl)cc2OC)cc1[N+](=O)[O-]
InChIInChI=1S/C19H17ClN4O4/c1-11-6-16(18(28-3)9-14(11)20)23-19(25)13(10-21)7-12-4-5-15(22-2)17(8-12)24(26)27/h4-9,22H,1-3H3,(H,23,25)/b13-7+
InChIKeyNHJFXEIEEZJWAH-NTUHNPAUSA-N
XLogP4.15
TPSA117.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.82
LogP ≤ 54.15
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-(4-methoxy-3-methylphenyl)prop-2-enamide
CID 24582706
(E)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)prop-2-enamide
CID 2420204
methyl 4-[(E)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-3-oxoprop-1-enyl]benzoate
CID 7515710
(E)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-[4-(cyanomethoxy)phenyl]prop-2-enamide
CID 9353212
(Z)-3-(3-bromophenyl)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyanoprop-2-enamide
CID 2095113
(Z)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-[4-(difluoromethoxy)phenyl]prop-2-enamide
CID 2471251
2-chloro-N-[3-[(E)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-3-oxoprop-1-enyl]phenyl]benzamide
CID 27114950
(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enamide
CID 7967357
(E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyanoprop-2-enamide
CID 6310992
(Z)-3-(4-bromo-3-nitrophenyl)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide
CID 124658495
2-cyano-3-(2,6-dichlorophenyl)-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
CID 4607662
(E)-2-cyano-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-N-(2-methylphenyl)prop-2-enamide
CID 1266232

Frequently Asked Questions

What is the IUPAC name of (E)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-[4-(methylamino)-3-nitrophenyl]prop-2-enamide?
The IUPAC name of (E)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-[4-(methylamino)-3-nitrophenyl]prop-2-enamide (CID 18279645) is (E)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-[4-(methylamino)-3-nitrophenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-[4-(methylamino)-3-nitrophenyl]prop-2-enamide?
The canonical SMILES for (E)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-[4-(methylamino)-3-nitrophenyl]prop-2-enamide is CNc1ccc(/C=C(\C#N)C(=O)Nc2cc(C)c(Cl)cc2OC)cc1[N+](=O)[O-].
What is the InChIKey of (E)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-[4-(methylamino)-3-nitrophenyl]prop-2-enamide?
The InChIKey is NHJFXEIEEZJWAH-NTUHNPAUSA-N. The full InChI is InChI=1S/C19H17ClN4O4/c1-11-6-16(18(28-3)9-14(11)20)23-19(25)13(10-21)7-12-4-5-15(22-2)17(8-12)24(26)27/h4-9,22H,1-3H3,(H,23,25)/b13-7+.
What are the key properties of (E)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-[4-(methylamino)-3-nitrophenyl]prop-2-enamide?
(E)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-[4-(methylamino)-3-nitrophenyl]prop-2-enamide has a molecular weight of 400.82 g/mol, XLogP of 4.15, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-[4-(methylamino)-3-nitrophenyl]prop-2-enamide is sourced from PubChem (CID 18279645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).