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

C16H28N2O4 — CID 143202045

IUPACethane;2-methoxy-N-(2-methoxyethyl)-N-[(5-nitrocyclohepta-1,4,6-trien-1-yl)methyl]ethanamine
SMILESCC.COCCN(CCOC)CC1=CCC=C([N+](=O)[O-])C=C1
InChIInChI=1S/C14H22N2O4.C2H6/c1-19-10-8-15(9-11-20-2)12-13-4-3-5-14(7-6-13)16(17)18;1-2/h4-7H,3,8-12H2,1-2H3;1-2H3
InChIKeyNZJPFFISKGPYJJ-UHFFFAOYSA-N
MW312.41 g/mol
LogP2.65
Rot. Bonds9

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

ethane;2-methoxy-N-(2-methoxyethyl)-N-[(5-nitrocyclohepta-1,4,6-trien-1-yl)methyl]ethanamine (PubChem CID 143202045) has the molecular formula C16H28N2O4 and a molecular weight of 312.41 g/mol. Its IUPAC name is ethane;2-methoxy-N-(2-methoxyethyl)-N-[(5-nitrocyclohepta-1,4,6-trien-1-yl)methyl]ethanamine.

Molecular Properties

Compound Nameethane;2-methoxy-N-(2-methoxyethyl)-N-[(5-nitrocyclohepta-1,4,6-trien-1-yl)methyl]ethanamine
PubChem CID143202045
Molecular FormulaC16H28N2O4
Molecular Weight312.41 g/mol
Exact Mass312.20
IUPAC Nameethane;2-methoxy-N-(2-methoxyethyl)-N-[(5-nitrocyclohepta-1,4,6-trien-1-yl)methyl]ethanamine
SMILESCC.COCCN(CCOC)CC1=CCC=C([N+](=O)[O-])C=C1
InChIInChI=1S/C14H22N2O4.C2H6/c1-19-10-8-15(9-11-20-2)12-13-4-3-5-14(7-6-13)16(17)18;1-2/h4-7H,3,8-12H2,1-2H3;1-2H3
InChIKeyNZJPFFISKGPYJJ-UHFFFAOYSA-N
XLogP2.65
TPSA64.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 52.65
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'}

Analyze ethane;2-methoxy-N-(2-methoxyethyl)-N-[(5-nitrocyclohepta-1,4,6-trien-1-yl)methyl]ethanamine with MolForge

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Related Compounds

N,N-diethyl-2-(4-nitrocyclohepta-1,3,5-trien-1-yl)oxyethanamine;ethane
CID 142260539
4-[(4-Nitrocyclohepta-2,4,6-trien-1-yl)methyl]morpholine
CID 142899526
ethane;4-[(3E,5E)-5-methyl-6-nitrohepta-1,3,5-trien-3-yl]morpholine
CID 144196369
4-(4-Methyl-5-nitrocyclohepta-2,4,6-trien-1-yl)morpholine
CID 144831869
(1E,3E)-N,3-dimethyl-N-(3-morpholin-4-ylpropyl)-2-nitrohexa-1,3-dien-1-amine
CID 155722313
4-(3-Ethyl-4-nitrocyclohepta-1,3,6-trien-1-yl)morpholine
CID 142123483
N,N-diethyl-2-(4-nitrocyclohepta-1,3,5-trien-1-yl)oxyethanamine
CID 142260540
2-methoxy-N-(2-methoxyethyl)-N-[(5-nitrocyclohepta-1,4,6-trien-1-yl)methyl]ethanamine
CID 143202046
4-[(3E,5E)-5-methyl-6-nitrohepta-1,3,5-trien-3-yl]morpholine
CID 144196370

Frequently Asked Questions

What is the IUPAC name of ethane;2-methoxy-N-(2-methoxyethyl)-N-[(5-nitrocyclohepta-1,4,6-trien-1-yl)methyl]ethanamine?
The IUPAC name of ethane;2-methoxy-N-(2-methoxyethyl)-N-[(5-nitrocyclohepta-1,4,6-trien-1-yl)methyl]ethanamine (CID 143202045) is ethane;2-methoxy-N-(2-methoxyethyl)-N-[(5-nitrocyclohepta-1,4,6-trien-1-yl)methyl]ethanamine.
What is the SMILES notation for ethane;2-methoxy-N-(2-methoxyethyl)-N-[(5-nitrocyclohepta-1,4,6-trien-1-yl)methyl]ethanamine?
The canonical SMILES for ethane;2-methoxy-N-(2-methoxyethyl)-N-[(5-nitrocyclohepta-1,4,6-trien-1-yl)methyl]ethanamine is CC.COCCN(CCOC)CC1=CCC=C([N+](=O)[O-])C=C1.
What is the InChIKey of ethane;2-methoxy-N-(2-methoxyethyl)-N-[(5-nitrocyclohepta-1,4,6-trien-1-yl)methyl]ethanamine?
The InChIKey is NZJPFFISKGPYJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4.C2H6/c1-19-10-8-15(9-11-20-2)12-13-4-3-5-14(7-6-13)16(17)18;1-2/h4-7H,3,8-12H2,1-2H3;1-2H3.
What are the key properties of ethane;2-methoxy-N-(2-methoxyethyl)-N-[(5-nitrocyclohepta-1,4,6-trien-1-yl)methyl]ethanamine?
ethane;2-methoxy-N-(2-methoxyethyl)-N-[(5-nitrocyclohepta-1,4,6-trien-1-yl)methyl]ethanamine has a molecular weight of 312.41 g/mol, XLogP of 2.65, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methoxy-N-(2-methoxyethyl)-N-[(5-nitrocyclohepta-1,4,6-trien-1-yl)methyl]ethanamine is sourced from PubChem (CID 143202045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).