(E)-N-[(4-imidazol-1-ylphenyl)methyl]-3-(3-nitrophenyl)-2-phenylprop-2-enamide

C25H20N4O3 — CID 99952159

IUPAC(E)-N-[(4-imidazol-1-ylphenyl)methyl]-3-(3-nitrophenyl)-2-phenylprop-2-enamide
SMILESO=C(NCc1ccc(-n2ccnc2)cc1)/C(=C/c1cccc([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C25H20N4O3/c30-25(27-17-19-9-11-22(12-10-19)28-14-13-26-18-28)24(21-6-2-1-3-7-21)16-20-5-4-8-23(15-20)29(31)32/h1-16,18H,17H2,(H,27,30)/b24-16+
InChIKeyINCYCDIFGHTXNV-LFVJCYFKSA-N
MW424.46 g/mol
LogP4.64
Rot. Bonds7

About (E)-N-[(4-imidazol-1-ylphenyl)methyl]-3-(3-nitrophenyl)-2-phenylprop-2-enamide

(E)-N-[(4-imidazol-1-ylphenyl)methyl]-3-(3-nitrophenyl)-2-phenylprop-2-enamide (PubChem CID 99952159) has the molecular formula C25H20N4O3 and a molecular weight of 424.46 g/mol. Its IUPAC name is (E)-N-[(4-imidazol-1-ylphenyl)methyl]-3-(3-nitrophenyl)-2-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(4-imidazol-1-ylphenyl)methyl]-3-(3-nitrophenyl)-2-phenylprop-2-enamide
PubChem CID99952159
Molecular FormulaC25H20N4O3
Molecular Weight424.46 g/mol
Exact Mass424.15
IUPAC Name(E)-N-[(4-imidazol-1-ylphenyl)methyl]-3-(3-nitrophenyl)-2-phenylprop-2-enamide
SMILESO=C(NCc1ccc(-n2ccnc2)cc1)/C(=C/c1cccc([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C25H20N4O3/c30-25(27-17-19-9-11-22(12-10-19)28-14-13-26-18-28)24(21-6-2-1-3-7-21)16-20-5-4-8-23(15-20)29(31)32/h1-16,18H,17H2,(H,27,30)/b24-16+
InChIKeyINCYCDIFGHTXNV-LFVJCYFKSA-N
XLogP4.64
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(3-nitrophenyl)-2-phenylprop-2-enamide
CID 43907966
(E)-N-(4-ethylphenyl)-3-(3-nitrophenyl)-2-phenylprop-2-enamide
CID 126035738
(E)-2,3-diphenyl-N-(pyridin-4-ylmethyl)prop-2-enamide
CID 889128
(E)-N-(4-chlorophenyl)-3-(3-nitrophenyl)-2-phenylprop-2-enamide
CID 2269158
(Z)-N-(4-chlorophenyl)-3-(3-nitrophenyl)-2-phenylprop-2-enamide
CID 1334103
N-[(4-imidazol-1-ylphenyl)methyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide
CID 92672064
N-[3-(benzylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-bromobenzamide
CID 1330234
N-benzyl-N'-[(E)-(3-nitrophenyl)methylideneamino]oxamide
CID 46741725
N-(2-ethylphenyl)-3-(3-nitrophenyl)-2-phenylprop-2-enamide
CID 1326817
(E)-N-[(4-chlorophenyl)methyl]-2,3-diphenylprop-2-enamide
CID 6523064
N-[(4-imidazol-1-ylphenyl)methyl]pyridine-3-carboxamide
CID 53159079
2-(3-bromophenyl)-N-[(4-imidazol-1-ylphenyl)methyl]acetamide
CID 99609547

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(4-imidazol-1-ylphenyl)methyl]-3-(3-nitrophenyl)-2-phenylprop-2-enamide?
The IUPAC name of (E)-N-[(4-imidazol-1-ylphenyl)methyl]-3-(3-nitrophenyl)-2-phenylprop-2-enamide (CID 99952159) is (E)-N-[(4-imidazol-1-ylphenyl)methyl]-3-(3-nitrophenyl)-2-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[(4-imidazol-1-ylphenyl)methyl]-3-(3-nitrophenyl)-2-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[(4-imidazol-1-ylphenyl)methyl]-3-(3-nitrophenyl)-2-phenylprop-2-enamide is O=C(NCc1ccc(-n2ccnc2)cc1)/C(=C/c1cccc([N+](=O)[O-])c1)c1ccccc1.
What is the InChIKey of (E)-N-[(4-imidazol-1-ylphenyl)methyl]-3-(3-nitrophenyl)-2-phenylprop-2-enamide?
The InChIKey is INCYCDIFGHTXNV-LFVJCYFKSA-N. The full InChI is InChI=1S/C25H20N4O3/c30-25(27-17-19-9-11-22(12-10-19)28-14-13-26-18-28)24(21-6-2-1-3-7-21)16-20-5-4-8-23(15-20)29(31)32/h1-16,18H,17H2,(H,27,30)/b24-16+.
What are the key properties of (E)-N-[(4-imidazol-1-ylphenyl)methyl]-3-(3-nitrophenyl)-2-phenylprop-2-enamide?
(E)-N-[(4-imidazol-1-ylphenyl)methyl]-3-(3-nitrophenyl)-2-phenylprop-2-enamide has a molecular weight of 424.46 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(4-imidazol-1-ylphenyl)methyl]-3-(3-nitrophenyl)-2-phenylprop-2-enamide is sourced from PubChem (CID 99952159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).