2-methoxy-N-(2-methoxyethyl)-N-[(5-nitrocyclohepta-1,4,6-trien-1-yl)methyl]ethanamine

C14H22N2O4 — CID 143202046

IUPAC2-methoxy-N-(2-methoxyethyl)-N-[(5-nitrocyclohepta-1,4,6-trien-1-yl)methyl]ethanamine
SMILESCOCCN(CCOC)CC1=CCC=C([N+](=O)[O-])C=C1
InChIInChI=1S/C14H22N2O4/c1-19-10-8-15(9-11-20-2)12-13-4-3-5-14(7-6-13)16(17)18/h4-7H,3,8-12H2,1-2H3
InChIKeyPNKUDEATWYACHM-UHFFFAOYSA-N
MW282.34 g/mol
LogP1.63
Rot. Bonds9

About 2-methoxy-N-(2-methoxyethyl)-N-[(5-nitrocyclohepta-1,4,6-trien-1-yl)methyl]ethanamine

2-methoxy-N-(2-methoxyethyl)-N-[(5-nitrocyclohepta-1,4,6-trien-1-yl)methyl]ethanamine (PubChem CID 143202046) has the molecular formula C14H22N2O4 and a molecular weight of 282.34 g/mol. Its IUPAC name is 2-methoxy-N-(2-methoxyethyl)-N-[(5-nitrocyclohepta-1,4,6-trien-1-yl)methyl]ethanamine.

Molecular Properties

Compound Name2-methoxy-N-(2-methoxyethyl)-N-[(5-nitrocyclohepta-1,4,6-trien-1-yl)methyl]ethanamine
PubChem CID143202046
Molecular FormulaC14H22N2O4
Molecular Weight282.34 g/mol
Exact Mass282.16
IUPAC Name2-methoxy-N-(2-methoxyethyl)-N-[(5-nitrocyclohepta-1,4,6-trien-1-yl)methyl]ethanamine
SMILESCOCCN(CCOC)CC1=CCC=C([N+](=O)[O-])C=C1
InChIInChI=1S/C14H22N2O4/c1-19-10-8-15(9-11-20-2)12-13-4-3-5-14(7-6-13)16(17)18/h4-7H,3,8-12H2,1-2H3
InChIKeyPNKUDEATWYACHM-UHFFFAOYSA-N
XLogP1.63
TPSA64.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 2-methoxy-N-(2-methoxyethyl)-N-[(5-nitrocyclohepta-1,4,6-trien-1-yl)methyl]ethanamine?
The IUPAC name of 2-methoxy-N-(2-methoxyethyl)-N-[(5-nitrocyclohepta-1,4,6-trien-1-yl)methyl]ethanamine (CID 143202046) is 2-methoxy-N-(2-methoxyethyl)-N-[(5-nitrocyclohepta-1,4,6-trien-1-yl)methyl]ethanamine.
What is the SMILES notation for 2-methoxy-N-(2-methoxyethyl)-N-[(5-nitrocyclohepta-1,4,6-trien-1-yl)methyl]ethanamine?
The canonical SMILES for 2-methoxy-N-(2-methoxyethyl)-N-[(5-nitrocyclohepta-1,4,6-trien-1-yl)methyl]ethanamine is COCCN(CCOC)CC1=CCC=C([N+](=O)[O-])C=C1.
What is the InChIKey of 2-methoxy-N-(2-methoxyethyl)-N-[(5-nitrocyclohepta-1,4,6-trien-1-yl)methyl]ethanamine?
The InChIKey is PNKUDEATWYACHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4/c1-19-10-8-15(9-11-20-2)12-13-4-3-5-14(7-6-13)16(17)18/h4-7H,3,8-12H2,1-2H3.
What are the key properties of 2-methoxy-N-(2-methoxyethyl)-N-[(5-nitrocyclohepta-1,4,6-trien-1-yl)methyl]ethanamine?
2-methoxy-N-(2-methoxyethyl)-N-[(5-nitrocyclohepta-1,4,6-trien-1-yl)methyl]ethanamine has a molecular weight of 282.34 g/mol, XLogP of 1.63, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-(2-methoxyethyl)-N-[(5-nitrocyclohepta-1,4,6-trien-1-yl)methyl]ethanamine is sourced from PubChem (CID 143202046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).