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

C22H26N4O4 — CID 46703745

IUPAC(E)-N-[2-[2-(3-methoxy-5-nitroindazol-1-yl)ethoxy]ethyl]-N-methyl-3-phenylprop-2-en-1-amine
SMILESCOc1nn(CCOCCN(C)C/C=C/c2ccccc2)c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C22H26N4O4/c1-24(12-6-9-18-7-4-3-5-8-18)13-15-30-16-14-25-21-11-10-19(26(27)28)17-20(21)22(23-25)29-2/h3-11,17H,12-16H2,1-2H3/b9-6+
InChIKeyYXVGOELMKPIYPS-RMKNXTFCSA-N
MW410.47 g/mol
LogP3.61
Rot. Bonds11

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

(E)-N-[2-[2-(3-methoxy-5-nitroindazol-1-yl)ethoxy]ethyl]-N-methyl-3-phenylprop-2-en-1-amine (PubChem CID 46703745) has the molecular formula C22H26N4O4 and a molecular weight of 410.47 g/mol. Its IUPAC name is (E)-N-[2-[2-(3-methoxy-5-nitroindazol-1-yl)ethoxy]ethyl]-N-methyl-3-phenylprop-2-en-1-amine.

Molecular Properties

Compound Name(E)-N-[2-[2-(3-methoxy-5-nitroindazol-1-yl)ethoxy]ethyl]-N-methyl-3-phenylprop-2-en-1-amine
PubChem CID46703745
Molecular FormulaC22H26N4O4
Molecular Weight410.47 g/mol
Exact Mass410.20
IUPAC Name(E)-N-[2-[2-(3-methoxy-5-nitroindazol-1-yl)ethoxy]ethyl]-N-methyl-3-phenylprop-2-en-1-amine
SMILESCOc1nn(CCOCCN(C)C/C=C/c2ccccc2)c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C22H26N4O4/c1-24(12-6-9-18-7-4-3-5-8-18)13-15-30-16-14-25-21-11-10-19(26(27)28)17-20(21)22(23-25)29-2/h3-11,17H,12-16H2,1-2H3/b9-6+
InChIKeyYXVGOELMKPIYPS-RMKNXTFCSA-N
XLogP3.61
TPSA82.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 53.61
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-[2-[2-(3-methoxy-5-nitroindazol-1-yl)ethoxy]ethyl]-N-methyl-3-phenylprop-2-en-1-amine?
The IUPAC name of (E)-N-[2-[2-(3-methoxy-5-nitroindazol-1-yl)ethoxy]ethyl]-N-methyl-3-phenylprop-2-en-1-amine (CID 46703745) is (E)-N-[2-[2-(3-methoxy-5-nitroindazol-1-yl)ethoxy]ethyl]-N-methyl-3-phenylprop-2-en-1-amine.
What is the SMILES notation for (E)-N-[2-[2-(3-methoxy-5-nitroindazol-1-yl)ethoxy]ethyl]-N-methyl-3-phenylprop-2-en-1-amine?
The canonical SMILES for (E)-N-[2-[2-(3-methoxy-5-nitroindazol-1-yl)ethoxy]ethyl]-N-methyl-3-phenylprop-2-en-1-amine is COc1nn(CCOCCN(C)C/C=C/c2ccccc2)c2ccc([N+](=O)[O-])cc12.
What is the InChIKey of (E)-N-[2-[2-(3-methoxy-5-nitroindazol-1-yl)ethoxy]ethyl]-N-methyl-3-phenylprop-2-en-1-amine?
The InChIKey is YXVGOELMKPIYPS-RMKNXTFCSA-N. The full InChI is InChI=1S/C22H26N4O4/c1-24(12-6-9-18-7-4-3-5-8-18)13-15-30-16-14-25-21-11-10-19(26(27)28)17-20(21)22(23-25)29-2/h3-11,17H,12-16H2,1-2H3/b9-6+.
What are the key properties of (E)-N-[2-[2-(3-methoxy-5-nitroindazol-1-yl)ethoxy]ethyl]-N-methyl-3-phenylprop-2-en-1-amine?
(E)-N-[2-[2-(3-methoxy-5-nitroindazol-1-yl)ethoxy]ethyl]-N-methyl-3-phenylprop-2-en-1-amine has a molecular weight of 410.47 g/mol, XLogP of 3.61, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[2-(3-methoxy-5-nitroindazol-1-yl)ethoxy]ethyl]-N-methyl-3-phenylprop-2-en-1-amine is sourced from PubChem (CID 46703745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).