N,N-dimethyl-2-[2-(5-nitro-3-phenylmethoxyindazol-1-yl)ethoxy]ethanamine

C20H24N4O4 — CID 11153325

IUPACN,N-dimethyl-2-[2-(5-nitro-3-phenylmethoxyindazol-1-yl)ethoxy]ethanamine
SMILESCN(C)CCOCCn1nc(OCc2ccccc2)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C20H24N4O4/c1-22(2)10-12-27-13-11-23-19-9-8-17(24(25)26)14-18(19)20(21-23)28-15-16-6-4-3-5-7-16/h3-9,14H,10-13,15H2,1-2H3
InChIKeyMSROLPGCUFGMTG-UHFFFAOYSA-N
MW384.44 g/mol
LogP3.10
Rot. Bonds10

About N,N-dimethyl-2-[2-(5-nitro-3-phenylmethoxyindazol-1-yl)ethoxy]ethanamine

N,N-dimethyl-2-[2-(5-nitro-3-phenylmethoxyindazol-1-yl)ethoxy]ethanamine (PubChem CID 11153325) has the molecular formula C20H24N4O4 and a molecular weight of 384.44 g/mol. Its IUPAC name is N,N-dimethyl-2-[2-(5-nitro-3-phenylmethoxyindazol-1-yl)ethoxy]ethanamine.

Molecular Properties

Compound NameN,N-dimethyl-2-[2-(5-nitro-3-phenylmethoxyindazol-1-yl)ethoxy]ethanamine
PubChem CID11153325
Molecular FormulaC20H24N4O4
Molecular Weight384.44 g/mol
Exact Mass384.18
IUPAC NameN,N-dimethyl-2-[2-(5-nitro-3-phenylmethoxyindazol-1-yl)ethoxy]ethanamine
SMILESCN(C)CCOCCn1nc(OCc2ccccc2)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C20H24N4O4/c1-22(2)10-12-27-13-11-23-19-9-8-17(24(25)26)14-18(19)20(21-23)28-15-16-6-4-3-5-7-16/h3-9,14H,10-13,15H2,1-2H3
InChIKeyMSROLPGCUFGMTG-UHFFFAOYSA-N
XLogP3.10
TPSA82.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 53.10
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 N,N-dimethyl-2-[2-(5-nitro-3-phenylmethoxyindazol-1-yl)ethoxy]ethanamine?
The IUPAC name of N,N-dimethyl-2-[2-(5-nitro-3-phenylmethoxyindazol-1-yl)ethoxy]ethanamine (CID 11153325) is N,N-dimethyl-2-[2-(5-nitro-3-phenylmethoxyindazol-1-yl)ethoxy]ethanamine.
What is the SMILES notation for N,N-dimethyl-2-[2-(5-nitro-3-phenylmethoxyindazol-1-yl)ethoxy]ethanamine?
The canonical SMILES for N,N-dimethyl-2-[2-(5-nitro-3-phenylmethoxyindazol-1-yl)ethoxy]ethanamine is CN(C)CCOCCn1nc(OCc2ccccc2)c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of N,N-dimethyl-2-[2-(5-nitro-3-phenylmethoxyindazol-1-yl)ethoxy]ethanamine?
The InChIKey is MSROLPGCUFGMTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O4/c1-22(2)10-12-27-13-11-23-19-9-8-17(24(25)26)14-18(19)20(21-23)28-15-16-6-4-3-5-7-16/h3-9,14H,10-13,15H2,1-2H3.
What are the key properties of N,N-dimethyl-2-[2-(5-nitro-3-phenylmethoxyindazol-1-yl)ethoxy]ethanamine?
N,N-dimethyl-2-[2-(5-nitro-3-phenylmethoxyindazol-1-yl)ethoxy]ethanamine has a molecular weight of 384.44 g/mol, XLogP of 3.10, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[2-(5-nitro-3-phenylmethoxyindazol-1-yl)ethoxy]ethanamine is sourced from PubChem (CID 11153325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).