4-ethoxy-2-N-(2-morpholin-4-ylethyl)-1-nitrocyclohexa-3,5-diene-1,2-diamine

C14H24N4O4 — CID 22922495

IUPAC4-ethoxy-2-N-(2-morpholin-4-ylethyl)-1-nitrocyclohexa-3,5-diene-1,2-diamine
SMILESCCOC1=CC(NCCN2CCOCC2)C(N)([N+](=O)[O-])C=C1
InChIInChI=1S/C14H24N4O4/c1-2-22-12-3-4-14(15,18(19)20)13(11-12)16-5-6-17-7-9-21-10-8-17/h3-4,11,13,16H,2,5-10,15H2,1H3
InChIKeyNXTDEAWRDAHECV-UHFFFAOYSA-N
MW312.37 g/mol
LogP-0.30
Rot. Bonds7

About 4-ethoxy-2-N-(2-morpholin-4-ylethyl)-1-nitrocyclohexa-3,5-diene-1,2-diamine

4-ethoxy-2-N-(2-morpholin-4-ylethyl)-1-nitrocyclohexa-3,5-diene-1,2-diamine (PubChem CID 22922495) has the molecular formula C14H24N4O4 and a molecular weight of 312.37 g/mol. Its IUPAC name is 4-ethoxy-2-N-(2-morpholin-4-ylethyl)-1-nitrocyclohexa-3,5-diene-1,2-diamine.

Molecular Properties

Compound Name4-ethoxy-2-N-(2-morpholin-4-ylethyl)-1-nitrocyclohexa-3,5-diene-1,2-diamine
PubChem CID22922495
Molecular FormulaC14H24N4O4
Molecular Weight312.37 g/mol
Exact Mass312.18
IUPAC Name4-ethoxy-2-N-(2-morpholin-4-ylethyl)-1-nitrocyclohexa-3,5-diene-1,2-diamine
SMILESCCOC1=CC(NCCN2CCOCC2)C(N)([N+](=O)[O-])C=C1
InChIInChI=1S/C14H24N4O4/c1-2-22-12-3-4-14(15,18(19)20)13(11-12)16-5-6-17-7-9-21-10-8-17/h3-4,11,13,16H,2,5-10,15H2,1H3
InChIKeyNXTDEAWRDAHECV-UHFFFAOYSA-N
XLogP-0.30
TPSA102.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 5-0.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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 4-ethoxy-2-N-(2-morpholin-4-ylethyl)-1-nitrocyclohexa-3,5-diene-1,2-diamine?
The IUPAC name of 4-ethoxy-2-N-(2-morpholin-4-ylethyl)-1-nitrocyclohexa-3,5-diene-1,2-diamine (CID 22922495) is 4-ethoxy-2-N-(2-morpholin-4-ylethyl)-1-nitrocyclohexa-3,5-diene-1,2-diamine.
What is the SMILES notation for 4-ethoxy-2-N-(2-morpholin-4-ylethyl)-1-nitrocyclohexa-3,5-diene-1,2-diamine?
The canonical SMILES for 4-ethoxy-2-N-(2-morpholin-4-ylethyl)-1-nitrocyclohexa-3,5-diene-1,2-diamine is CCOC1=CC(NCCN2CCOCC2)C(N)([N+](=O)[O-])C=C1.
What is the InChIKey of 4-ethoxy-2-N-(2-morpholin-4-ylethyl)-1-nitrocyclohexa-3,5-diene-1,2-diamine?
The InChIKey is NXTDEAWRDAHECV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O4/c1-2-22-12-3-4-14(15,18(19)20)13(11-12)16-5-6-17-7-9-21-10-8-17/h3-4,11,13,16H,2,5-10,15H2,1H3.
What are the key properties of 4-ethoxy-2-N-(2-morpholin-4-ylethyl)-1-nitrocyclohexa-3,5-diene-1,2-diamine?
4-ethoxy-2-N-(2-morpholin-4-ylethyl)-1-nitrocyclohexa-3,5-diene-1,2-diamine has a molecular weight of 312.37 g/mol, XLogP of -0.30, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-2-N-(2-morpholin-4-ylethyl)-1-nitrocyclohexa-3,5-diene-1,2-diamine is sourced from PubChem (CID 22922495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).