1-(azepan-1-yl)-2-[(Z)-(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]oxyethanone

C19H26N4O5 — CID 7550312

IUPAC1-(azepan-1-yl)-2-[(Z)-(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]oxyethanone
SMILESO=C(CO/N=C\c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)N1CCCCCC1
InChIInChI=1S/C19H26N4O5/c24-19(22-7-3-1-2-4-8-22)15-28-20-14-16-5-6-17(18(13-16)23(25)26)21-9-11-27-12-10-21/h5-6,13-14H,1-4,7-12,15H2/b20-14-
InChIKeyWNEOQWOVAXFESC-ZHZULCJRSA-N
MW390.44 g/mol
LogP2.18
Rot. Bonds6

About 1-(azepan-1-yl)-2-[(Z)-(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]oxyethanone

1-(azepan-1-yl)-2-[(Z)-(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]oxyethanone (PubChem CID 7550312) has the molecular formula C19H26N4O5 and a molecular weight of 390.44 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[(Z)-(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]oxyethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[(Z)-(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]oxyethanone
PubChem CID7550312
Molecular FormulaC19H26N4O5
Molecular Weight390.44 g/mol
Exact Mass390.19
IUPAC Name1-(azepan-1-yl)-2-[(Z)-(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]oxyethanone
SMILESO=C(CO/N=C\c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)N1CCCCCC1
InChIInChI=1S/C19H26N4O5/c24-19(22-7-3-1-2-4-8-22)15-28-20-14-16-5-6-17(18(13-16)23(25)26)21-9-11-27-12-10-21/h5-6,13-14H,1-4,7-12,15H2/b20-14-
InChIKeyWNEOQWOVAXFESC-ZHZULCJRSA-N
XLogP2.18
TPSA97.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(Z)-(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]oxy-N-pentan-3-ylacetamide
CID 7550395
2-[[(Z)-(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]oxymethyl]benzonitrile
CID 26675986
(E)-3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enoate
CID 7325851
methyl 3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enoate
CID 2794875
CID 161011543
CID 161011543
(2S)-N-benzyl-2-[(Z)-(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]oxypropanamide
CID 7550433
(2-oxo-2-piperidin-1-ylethyl) 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 3684221
[(3-nitro-4-pyrrolidin-1-ylphenyl)methylideneamino] 4-chlorobenzoate
CID 4007919
N-[(E)-(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]-2,4-dinitroaniline
CID 126011066
[(Z)-(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]-(2H-tetrazol-5-yl)azanide
CID 135737268
[(E)-(3-nitro-4-piperidin-1-ylphenyl)methylideneamino] 2,4-dichlorobenzoate
CID 40784088
[(3-nitro-4-piperidin-1-ylphenyl)methylideneamino] 2,4-dichlorobenzoate
CID 3777955

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[(Z)-(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]oxyethanone?
The IUPAC name of 1-(azepan-1-yl)-2-[(Z)-(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]oxyethanone (CID 7550312) is 1-(azepan-1-yl)-2-[(Z)-(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]oxyethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-[(Z)-(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]oxyethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-[(Z)-(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]oxyethanone is O=C(CO/N=C\c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-[(Z)-(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]oxyethanone?
The InChIKey is WNEOQWOVAXFESC-ZHZULCJRSA-N. The full InChI is InChI=1S/C19H26N4O5/c24-19(22-7-3-1-2-4-8-22)15-28-20-14-16-5-6-17(18(13-16)23(25)26)21-9-11-27-12-10-21/h5-6,13-14H,1-4,7-12,15H2/b20-14-.
What are the key properties of 1-(azepan-1-yl)-2-[(Z)-(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]oxyethanone?
1-(azepan-1-yl)-2-[(Z)-(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]oxyethanone has a molecular weight of 390.44 g/mol, XLogP of 2.18, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[(Z)-(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]oxyethanone is sourced from PubChem (CID 7550312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).