(E)-N-methyl-N-[2-[2-(5-nitro-3-phenylmethoxyindazol-1-yl)ethoxy]ethyl]-3-phenylprop-2-en-1-amine

C28H30N4O4 — CID 46703746

IUPAC(E)-N-methyl-N-[2-[2-(5-nitro-3-phenylmethoxyindazol-1-yl)ethoxy]ethyl]-3-phenylprop-2-en-1-amine
SMILESCN(C/C=C/c1ccccc1)CCOCCn1nc(OCc2ccccc2)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C28H30N4O4/c1-30(16-8-13-23-9-4-2-5-10-23)17-19-35-20-18-31-27-15-14-25(32(33)34)21-26(27)28(29-31)36-22-24-11-6-3-7-12-24/h2-15,21H,16-20,22H2,1H3/b13-8+
InChIKeyOMURGMBDTMHKIB-MDWZMJQESA-N
MW486.57 g/mol
LogP5.19
Rot. Bonds13

About (E)-N-methyl-N-[2-[2-(5-nitro-3-phenylmethoxyindazol-1-yl)ethoxy]ethyl]-3-phenylprop-2-en-1-amine

(E)-N-methyl-N-[2-[2-(5-nitro-3-phenylmethoxyindazol-1-yl)ethoxy]ethyl]-3-phenylprop-2-en-1-amine (PubChem CID 46703746) has the molecular formula C28H30N4O4 and a molecular weight of 486.57 g/mol. Its IUPAC name is (E)-N-methyl-N-[2-[2-(5-nitro-3-phenylmethoxyindazol-1-yl)ethoxy]ethyl]-3-phenylprop-2-en-1-amine.

Molecular Properties

Compound Name(E)-N-methyl-N-[2-[2-(5-nitro-3-phenylmethoxyindazol-1-yl)ethoxy]ethyl]-3-phenylprop-2-en-1-amine
PubChem CID46703746
Molecular FormulaC28H30N4O4
Molecular Weight486.57 g/mol
Exact Mass486.23
IUPAC Name(E)-N-methyl-N-[2-[2-(5-nitro-3-phenylmethoxyindazol-1-yl)ethoxy]ethyl]-3-phenylprop-2-en-1-amine
SMILESCN(C/C=C/c1ccccc1)CCOCCn1nc(OCc2ccccc2)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C28H30N4O4/c1-30(16-8-13-23-9-4-2-5-10-23)17-19-35-20-18-31-27-15-14-25(32(33)34)21-26(27)28(29-31)36-22-24-11-6-3-7-12-24/h2-15,21H,16-20,22H2,1H3/b13-8+
InChIKeyOMURGMBDTMHKIB-MDWZMJQESA-N
XLogP5.19
TPSA82.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.57
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-methyl-N-[2-[2-(5-nitro-3-phenylmethoxyindazol-1-yl)ethoxy]ethyl]-3-phenylprop-2-en-1-amine?
The IUPAC name of (E)-N-methyl-N-[2-[2-(5-nitro-3-phenylmethoxyindazol-1-yl)ethoxy]ethyl]-3-phenylprop-2-en-1-amine (CID 46703746) is (E)-N-methyl-N-[2-[2-(5-nitro-3-phenylmethoxyindazol-1-yl)ethoxy]ethyl]-3-phenylprop-2-en-1-amine.
What is the SMILES notation for (E)-N-methyl-N-[2-[2-(5-nitro-3-phenylmethoxyindazol-1-yl)ethoxy]ethyl]-3-phenylprop-2-en-1-amine?
The canonical SMILES for (E)-N-methyl-N-[2-[2-(5-nitro-3-phenylmethoxyindazol-1-yl)ethoxy]ethyl]-3-phenylprop-2-en-1-amine is CN(C/C=C/c1ccccc1)CCOCCn1nc(OCc2ccccc2)c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of (E)-N-methyl-N-[2-[2-(5-nitro-3-phenylmethoxyindazol-1-yl)ethoxy]ethyl]-3-phenylprop-2-en-1-amine?
The InChIKey is OMURGMBDTMHKIB-MDWZMJQESA-N. The full InChI is InChI=1S/C28H30N4O4/c1-30(16-8-13-23-9-4-2-5-10-23)17-19-35-20-18-31-27-15-14-25(32(33)34)21-26(27)28(29-31)36-22-24-11-6-3-7-12-24/h2-15,21H,16-20,22H2,1H3/b13-8+.
What are the key properties of (E)-N-methyl-N-[2-[2-(5-nitro-3-phenylmethoxyindazol-1-yl)ethoxy]ethyl]-3-phenylprop-2-en-1-amine?
(E)-N-methyl-N-[2-[2-(5-nitro-3-phenylmethoxyindazol-1-yl)ethoxy]ethyl]-3-phenylprop-2-en-1-amine has a molecular weight of 486.57 g/mol, XLogP of 5.19, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-methyl-N-[2-[2-(5-nitro-3-phenylmethoxyindazol-1-yl)ethoxy]ethyl]-3-phenylprop-2-en-1-amine is sourced from PubChem (CID 46703746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).