(Z)-2-cyano-3-(2-methoxy-5-nitroanilino)-N-(2-propan-2-ylphenyl)prop-2-enamide

C20H20N4O4 — CID 108824918

IUPAC(Z)-2-cyano-3-(2-methoxy-5-nitroanilino)-N-(2-propan-2-ylphenyl)prop-2-enamide
SMILESCOc1ccc([N+](=O)[O-])cc1N/C=C(/C#N)C(=O)Nc1ccccc1C(C)C
InChIInChI=1S/C20H20N4O4/c1-13(2)16-6-4-5-7-17(16)23-20(25)14(11-21)12-22-18-10-15(24(26)27)8-9-19(18)28-3/h4-10,12-13,22H,1-3H3,(H,23,25)/b14-12-
InChIKeyPDKWJLHAOIGASB-OWBHPGMISA-N
MW380.40 g/mol
LogP4.18
Rot. Bonds7

About (Z)-2-cyano-3-(2-methoxy-5-nitroanilino)-N-(2-propan-2-ylphenyl)prop-2-enamide

(Z)-2-cyano-3-(2-methoxy-5-nitroanilino)-N-(2-propan-2-ylphenyl)prop-2-enamide (PubChem CID 108824918) has the molecular formula C20H20N4O4 and a molecular weight of 380.40 g/mol. Its IUPAC name is (Z)-2-cyano-3-(2-methoxy-5-nitroanilino)-N-(2-propan-2-ylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(2-methoxy-5-nitroanilino)-N-(2-propan-2-ylphenyl)prop-2-enamide
PubChem CID108824918
Molecular FormulaC20H20N4O4
Molecular Weight380.40 g/mol
Exact Mass380.15
IUPAC Name(Z)-2-cyano-3-(2-methoxy-5-nitroanilino)-N-(2-propan-2-ylphenyl)prop-2-enamide
SMILESCOc1ccc([N+](=O)[O-])cc1N/C=C(/C#N)C(=O)Nc1ccccc1C(C)C
InChIInChI=1S/C20H20N4O4/c1-13(2)16-6-4-5-7-17(16)23-20(25)14(11-21)12-22-18-10-15(24(26)27)8-9-19(18)28-3/h4-10,12-13,22H,1-3H3,(H,23,25)/b14-12-
InChIKeyPDKWJLHAOIGASB-OWBHPGMISA-N
XLogP4.18
TPSA117.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 54.18
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

(Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-(2-propan-2-ylanilino)prop-2-enamide
CID 108853632
(Z)-2-cyano-N-(2-methoxy-5-methylphenyl)-3-(2-propan-2-ylanilino)prop-2-enamide
CID 108858108
(Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(2-propan-2-ylanilino)prop-2-enamide
CID 108827631
(Z)-2-cyano-N-(2-cyanophenyl)-3-(2-methoxy-4-nitroanilino)prop-2-enamide
CID 108826587
(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(2-propan-2-ylanilino)prop-2-enamide
CID 108814967
(Z)-2-cyano-3-(2-methylanilino)-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 108824639
(Z)-2-cyano-N-(2-methoxy-4-nitrophenyl)-3-(naphthalen-2-ylamino)prop-2-enamide
CID 108852708
(Z)-2-cyano-N-(2,5-dimethoxyphenyl)-3-(3-nitroanilino)prop-2-enamide
CID 108850362
(Z)-3-(4-anilinoanilino)-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
CID 108852679
N-(2-methoxy-5-nitrophenyl)-2-(2-propan-2-ylphenoxy)propanamide
CID 43875640
(Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(4-nitroanilino)prop-2-enamide
CID 108827707
(E)-2-cyano-N-(2-methoxy-5-nitrophenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 19174151

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(2-methoxy-5-nitroanilino)-N-(2-propan-2-ylphenyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(2-methoxy-5-nitroanilino)-N-(2-propan-2-ylphenyl)prop-2-enamide (CID 108824918) is (Z)-2-cyano-3-(2-methoxy-5-nitroanilino)-N-(2-propan-2-ylphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(2-methoxy-5-nitroanilino)-N-(2-propan-2-ylphenyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(2-methoxy-5-nitroanilino)-N-(2-propan-2-ylphenyl)prop-2-enamide is COc1ccc([N+](=O)[O-])cc1N/C=C(/C#N)C(=O)Nc1ccccc1C(C)C.
What is the InChIKey of (Z)-2-cyano-3-(2-methoxy-5-nitroanilino)-N-(2-propan-2-ylphenyl)prop-2-enamide?
The InChIKey is PDKWJLHAOIGASB-OWBHPGMISA-N. The full InChI is InChI=1S/C20H20N4O4/c1-13(2)16-6-4-5-7-17(16)23-20(25)14(11-21)12-22-18-10-15(24(26)27)8-9-19(18)28-3/h4-10,12-13,22H,1-3H3,(H,23,25)/b14-12-.
What are the key properties of (Z)-2-cyano-3-(2-methoxy-5-nitroanilino)-N-(2-propan-2-ylphenyl)prop-2-enamide?
(Z)-2-cyano-3-(2-methoxy-5-nitroanilino)-N-(2-propan-2-ylphenyl)prop-2-enamide has a molecular weight of 380.40 g/mol, XLogP of 4.18, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(2-methoxy-5-nitroanilino)-N-(2-propan-2-ylphenyl)prop-2-enamide is sourced from PubChem (CID 108824918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).