(E)-3-[3-(3-nitrophenyl)phenyl]-N-[4-(1-piperidin-1-ylethyl)phenyl]prop-2-enamide;hydroiodide

C28H30IN3O3 — CID 173291386

IUPAC(E)-3-[3-(3-nitrophenyl)phenyl]-N-[4-(1-piperidin-1-ylethyl)phenyl]prop-2-enamide;hydroiodide
SMILESCC(c1ccc(NC(=O)/C=C/c2cccc(-c3cccc([N+](=O)[O-])c3)c2)cc1)N1CCCCC1.I
InChIInChI=1S/C28H29N3O3.HI/c1-21(30-17-3-2-4-18-30)23-12-14-26(15-13-23)29-28(32)16-11-22-7-5-8-24(19-22)25-9-6-10-27(20-25)31(33)34;/h5-16,19-21H,2-4,17-18H2,1H3,(H,29,32);1H/b16-11+;
InChIKeyVCIRPGCKGYPJBF-YFMOEUEHSA-N
MW583.47 g/mol
LogP7.08
Rot. Bonds7

About (E)-3-[3-(3-nitrophenyl)phenyl]-N-[4-(1-piperidin-1-ylethyl)phenyl]prop-2-enamide;hydroiodide

(E)-3-[3-(3-nitrophenyl)phenyl]-N-[4-(1-piperidin-1-ylethyl)phenyl]prop-2-enamide;hydroiodide (PubChem CID 173291386) has the molecular formula C28H30IN3O3 and a molecular weight of 583.47 g/mol. Its IUPAC name is (E)-3-[3-(3-nitrophenyl)phenyl]-N-[4-(1-piperidin-1-ylethyl)phenyl]prop-2-enamide;hydroiodide.

Molecular Properties

Compound Name(E)-3-[3-(3-nitrophenyl)phenyl]-N-[4-(1-piperidin-1-ylethyl)phenyl]prop-2-enamide;hydroiodide
PubChem CID173291386
Molecular FormulaC28H30IN3O3
Molecular Weight583.47 g/mol
Exact Mass583.13
IUPAC Name(E)-3-[3-(3-nitrophenyl)phenyl]-N-[4-(1-piperidin-1-ylethyl)phenyl]prop-2-enamide;hydroiodide
SMILESCC(c1ccc(NC(=O)/C=C/c2cccc(-c3cccc([N+](=O)[O-])c3)c2)cc1)N1CCCCC1.I
InChIInChI=1S/C28H29N3O3.HI/c1-21(30-17-3-2-4-18-30)23-12-14-26(15-13-23)29-28(32)16-11-22-7-5-8-24(19-22)25-9-6-10-27(20-25)31(33)34;/h5-16,19-21H,2-4,17-18H2,1H3,(H,29,32);1H/b16-11+;
InChIKeyVCIRPGCKGYPJBF-YFMOEUEHSA-N
XLogP7.08
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.47
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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)-3-[3-(2,5-dimethylphenyl)phenyl]-N-[4-(1-piperidin-1-ylethyl)phenyl]prop-2-enamide;hydroiodide
CID 173292040
(Z)-N-[4-[(2S)-butan-2-yl]phenyl]-3-(3-nitrophenyl)prop-2-enamide
CID 2268619
(E)-3-(3-nitrophenyl)-N-[4-(propan-2-ylcarbamoylamino)phenyl]prop-2-enamide
CID 38175952
(E)-3-(3-nitrophenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 5374478
(E)-N-(3-methyl-4-pyrrolidin-1-ylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 27898811
(E)-N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-3-(3-nitrophenyl)prop-2-enamide
CID 6109426
1-[1-(3-nitrophenyl)ethyl]azocane
CID 55409923
N-(4-chlorophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 692314
(Z)-N-(4-fluorophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 2165621
(E)-3-(3-nitrophenyl)-N-[4-(phenylcarbamoylamino)phenyl]prop-2-enamide
CID 18284824
(E)-N-(4-anilinophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 6266202
(E)-N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-3-(3-nitrophenyl)prop-2-enamide
CID 17176017

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(3-nitrophenyl)phenyl]-N-[4-(1-piperidin-1-ylethyl)phenyl]prop-2-enamide;hydroiodide?
The IUPAC name of (E)-3-[3-(3-nitrophenyl)phenyl]-N-[4-(1-piperidin-1-ylethyl)phenyl]prop-2-enamide;hydroiodide (CID 173291386) is (E)-3-[3-(3-nitrophenyl)phenyl]-N-[4-(1-piperidin-1-ylethyl)phenyl]prop-2-enamide;hydroiodide.
What is the SMILES notation for (E)-3-[3-(3-nitrophenyl)phenyl]-N-[4-(1-piperidin-1-ylethyl)phenyl]prop-2-enamide;hydroiodide?
The canonical SMILES for (E)-3-[3-(3-nitrophenyl)phenyl]-N-[4-(1-piperidin-1-ylethyl)phenyl]prop-2-enamide;hydroiodide is CC(c1ccc(NC(=O)/C=C/c2cccc(-c3cccc([N+](=O)[O-])c3)c2)cc1)N1CCCCC1.I.
What is the InChIKey of (E)-3-[3-(3-nitrophenyl)phenyl]-N-[4-(1-piperidin-1-ylethyl)phenyl]prop-2-enamide;hydroiodide?
The InChIKey is VCIRPGCKGYPJBF-YFMOEUEHSA-N. The full InChI is InChI=1S/C28H29N3O3.HI/c1-21(30-17-3-2-4-18-30)23-12-14-26(15-13-23)29-28(32)16-11-22-7-5-8-24(19-22)25-9-6-10-27(20-25)31(33)34;/h5-16,19-21H,2-4,17-18H2,1H3,(H,29,32);1H/b16-11+;.
What are the key properties of (E)-3-[3-(3-nitrophenyl)phenyl]-N-[4-(1-piperidin-1-ylethyl)phenyl]prop-2-enamide;hydroiodide?
(E)-3-[3-(3-nitrophenyl)phenyl]-N-[4-(1-piperidin-1-ylethyl)phenyl]prop-2-enamide;hydroiodide has a molecular weight of 583.47 g/mol, XLogP of 7.08, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(3-nitrophenyl)phenyl]-N-[4-(1-piperidin-1-ylethyl)phenyl]prop-2-enamide;hydroiodide is sourced from PubChem (CID 173291386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).