(E)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-nitro-4-propan-2-ylphenyl)prop-2-enamide

C23H25N3O5 — CID 16959688

IUPAC(E)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-nitro-4-propan-2-ylphenyl)prop-2-enamide
SMILESCOc1ccc(CCNC(=O)/C(C#N)=C/c2ccc(C(C)C)c([N+](=O)[O-])c2)cc1OC
InChIInChI=1S/C23H25N3O5/c1-15(2)19-7-5-17(12-20(19)26(28)29)11-18(14-24)23(27)25-10-9-16-6-8-21(30-3)22(13-16)31-4/h5-8,11-13,15H,9-10H2,1-4H3,(H,25,27)/b18-11+
InChIKeyMJQAAENFXXASTF-WOJGMQOQSA-N
MW423.47 g/mol
LogP4.00
Rot. Bonds9

About (E)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-nitro-4-propan-2-ylphenyl)prop-2-enamide

(E)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-nitro-4-propan-2-ylphenyl)prop-2-enamide (PubChem CID 16959688) has the molecular formula C23H25N3O5 and a molecular weight of 423.47 g/mol. Its IUPAC name is (E)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-nitro-4-propan-2-ylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-nitro-4-propan-2-ylphenyl)prop-2-enamide
PubChem CID16959688
Molecular FormulaC23H25N3O5
Molecular Weight423.47 g/mol
Exact Mass423.18
IUPAC Name(E)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-nitro-4-propan-2-ylphenyl)prop-2-enamide
SMILESCOc1ccc(CCNC(=O)/C(C#N)=C/c2ccc(C(C)C)c([N+](=O)[O-])c2)cc1OC
InChIInChI=1S/C23H25N3O5/c1-15(2)19-7-5-17(12-20(19)26(28)29)11-18(14-24)23(27)25-10-9-16-6-8-21(30-3)22(13-16)31-4/h5-8,11-13,15H,9-10H2,1-4H3,(H,25,27)/b18-11+
InChIKeyMJQAAENFXXASTF-WOJGMQOQSA-N
XLogP4.00
TPSA114.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 54.00
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

3-(4-tert-butylphenyl)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 4072378
(Z)-2-cyano-3-(3,4-dimethoxyphenyl)-N-(2-phenylethyl)prop-2-enamide
CID 19183882
2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 74283643
(Z)-N-benzyl-2-cyano-3-(4-methoxy-3-nitrophenyl)prop-2-enamide
CID 6265911
(Z)-2-cyano-3-(4-methoxy-3-nitrophenyl)-N-prop-2-enylprop-2-enamide
CID 19183712
(Z)-2-cyano-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-(2-phenylethyl)prop-2-enamide
CID 19183894
2-cyano-3-(2,3-difluorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 72689106
3-(4-chloro-3-nitrophenyl)-2-cyano-N-(2-phenylethyl)prop-2-enamide
CID 4874915
(Z)-2-cyano-3-(cyclopropylamino)-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108836409
[4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] 4-nitrobenzoate
CID 19182188
(Z)-2-cyano-3-(2,4-dichlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 2389556
[4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] 4-chloro-3-nitrobenzoate
CID 19182157

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-nitro-4-propan-2-ylphenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-nitro-4-propan-2-ylphenyl)prop-2-enamide (CID 16959688) is (E)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-nitro-4-propan-2-ylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-nitro-4-propan-2-ylphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-nitro-4-propan-2-ylphenyl)prop-2-enamide is COc1ccc(CCNC(=O)/C(C#N)=C/c2ccc(C(C)C)c([N+](=O)[O-])c2)cc1OC.
What is the InChIKey of (E)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-nitro-4-propan-2-ylphenyl)prop-2-enamide?
The InChIKey is MJQAAENFXXASTF-WOJGMQOQSA-N. The full InChI is InChI=1S/C23H25N3O5/c1-15(2)19-7-5-17(12-20(19)26(28)29)11-18(14-24)23(27)25-10-9-16-6-8-21(30-3)22(13-16)31-4/h5-8,11-13,15H,9-10H2,1-4H3,(H,25,27)/b18-11+.
What are the key properties of (E)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-nitro-4-propan-2-ylphenyl)prop-2-enamide?
(E)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-nitro-4-propan-2-ylphenyl)prop-2-enamide has a molecular weight of 423.47 g/mol, XLogP of 4.00, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-nitro-4-propan-2-ylphenyl)prop-2-enamide is sourced from PubChem (CID 16959688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).