(Z)-2-cyano-3-(dibenzylamino)-N-(2-methoxy-4-nitrophenyl)prop-2-enamide

C25H22N4O4 — CID 108852663

IUPAC(Z)-2-cyano-3-(dibenzylamino)-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)/C(C#N)=C\N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C25H22N4O4/c1-33-24-14-22(29(31)32)12-13-23(24)27-25(30)21(15-26)18-28(16-19-8-4-2-5-9-19)17-20-10-6-3-7-11-20/h2-14,18H,16-17H2,1H3,(H,27,30)/b21-18-
InChIKeyUZYRRHLEMWKAJV-UZYVYHOESA-N
MW442.48 g/mol
LogP4.65
Rot. Bonds9

About (Z)-2-cyano-3-(dibenzylamino)-N-(2-methoxy-4-nitrophenyl)prop-2-enamide

(Z)-2-cyano-3-(dibenzylamino)-N-(2-methoxy-4-nitrophenyl)prop-2-enamide (PubChem CID 108852663) has the molecular formula C25H22N4O4 and a molecular weight of 442.48 g/mol. Its IUPAC name is (Z)-2-cyano-3-(dibenzylamino)-N-(2-methoxy-4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(dibenzylamino)-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
PubChem CID108852663
Molecular FormulaC25H22N4O4
Molecular Weight442.48 g/mol
Exact Mass442.16
IUPAC Name(Z)-2-cyano-3-(dibenzylamino)-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)/C(C#N)=C\N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C25H22N4O4/c1-33-24-14-22(29(31)32)12-13-23(24)27-25(30)21(15-26)18-28(16-19-8-4-2-5-9-19)17-20-10-6-3-7-11-20/h2-14,18H,16-17H2,1H3,(H,27,30)/b21-18-
InChIKeyUZYRRHLEMWKAJV-UZYVYHOESA-N
XLogP4.65
TPSA108.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 54.65
H-Bond Donors ≤ 51
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)-3-[benzyl(methyl)amino]-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
CID 108852625
(Z)-3-[benzyl(propan-2-yl)amino]-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
CID 108852527
(Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(dibenzylamino)prop-2-enamide
CID 108827781
(Z)-3-[butyl(methyl)amino]-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
CID 108852710
(Z)-3-(4-anilinoanilino)-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
CID 108852679
(Z)-2-cyano-N-(2-methoxy-4-nitrophenyl)-3-pyrrolidin-1-ylprop-2-enamide
CID 108852641
(Z)-3-[[3-(aminomethyl)phenyl]methylamino]-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
CID 108852626
2-cyano-3-(2,6-dichlorophenyl)-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
CID 4607662
(Z)-2-cyano-N-(2-cyanophenyl)-3-(2-methoxy-4-nitroanilino)prop-2-enamide
CID 108826587
(Z)-2-cyano-N-(2-methoxy-4-nitrophenyl)-3-(naphthalen-2-ylamino)prop-2-enamide
CID 108852708
(Z)-2-cyano-3-(3-hydroxypropylamino)-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
CID 108852668
(Z)-2-cyano-3-(dibenzylamino)-N-(4-hydroxy-2-methylphenyl)prop-2-enamide
CID 108843352

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(dibenzylamino)-N-(2-methoxy-4-nitrophenyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(dibenzylamino)-N-(2-methoxy-4-nitrophenyl)prop-2-enamide (CID 108852663) is (Z)-2-cyano-3-(dibenzylamino)-N-(2-methoxy-4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(dibenzylamino)-N-(2-methoxy-4-nitrophenyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(dibenzylamino)-N-(2-methoxy-4-nitrophenyl)prop-2-enamide is COc1cc([N+](=O)[O-])ccc1NC(=O)/C(C#N)=C\N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (Z)-2-cyano-3-(dibenzylamino)-N-(2-methoxy-4-nitrophenyl)prop-2-enamide?
The InChIKey is UZYRRHLEMWKAJV-UZYVYHOESA-N. The full InChI is InChI=1S/C25H22N4O4/c1-33-24-14-22(29(31)32)12-13-23(24)27-25(30)21(15-26)18-28(16-19-8-4-2-5-9-19)17-20-10-6-3-7-11-20/h2-14,18H,16-17H2,1H3,(H,27,30)/b21-18-.
What are the key properties of (Z)-2-cyano-3-(dibenzylamino)-N-(2-methoxy-4-nitrophenyl)prop-2-enamide?
(Z)-2-cyano-3-(dibenzylamino)-N-(2-methoxy-4-nitrophenyl)prop-2-enamide has a molecular weight of 442.48 g/mol, XLogP of 4.65, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(dibenzylamino)-N-(2-methoxy-4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 108852663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).