1-(azepan-1-yl)-2-[(2-propan-2-yloxyphenyl)methylideneamino]oxyethanone

C18H26N2O3 — CID 78767129

IUPAC1-(azepan-1-yl)-2-[(2-propan-2-yloxyphenyl)methylideneamino]oxyethanone
SMILESCC(C)Oc1ccccc1C=NOCC(=O)N1CCCCCC1
InChIInChI=1S/C18H26N2O3/c1-15(2)23-17-10-6-5-9-16(17)13-19-22-14-18(21)20-11-7-3-4-8-12-20/h5-6,9-10,13,15H,3-4,7-8,11-12,14H2,1-2H3
InChIKeyVHTVBLYCZOUYRH-UHFFFAOYSA-N
MW318.42 g/mol
LogP3.23
Rot. Bonds6

About 1-(azepan-1-yl)-2-[(2-propan-2-yloxyphenyl)methylideneamino]oxyethanone

1-(azepan-1-yl)-2-[(2-propan-2-yloxyphenyl)methylideneamino]oxyethanone (PubChem CID 78767129) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[(2-propan-2-yloxyphenyl)methylideneamino]oxyethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[(2-propan-2-yloxyphenyl)methylideneamino]oxyethanone
PubChem CID78767129
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Name1-(azepan-1-yl)-2-[(2-propan-2-yloxyphenyl)methylideneamino]oxyethanone
SMILESCC(C)Oc1ccccc1C=NOCC(=O)N1CCCCCC1
InChIInChI=1S/C18H26N2O3/c1-15(2)23-17-10-6-5-9-16(17)13-19-22-14-18(21)20-11-7-3-4-8-12-20/h5-6,9-10,13,15H,3-4,7-8,11-12,14H2,1-2H3
InChIKeyVHTVBLYCZOUYRH-UHFFFAOYSA-N
XLogP3.23
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-propan-2-yl-2-[(E)-(2-propan-2-yloxyphenyl)methylideneamino]oxyacetamide
CID 78766744
1-(azepan-1-yl)-2-[(E)-benzylideneamino]oxyethanone
CID 56692418
1-(azepan-1-yl)-2-[(4-methoxyphenyl)methylideneamino]oxyethanone
CID 2848645
2-[(2-methylphenyl)methylideneamino]oxy-1-(4-phenylpiperazin-1-yl)ethanone
CID 4830072
N-methoxy-1-(2-propan-2-yloxyphenyl)methanimine
CID 73094502
N-(3-methylsulfanylphenyl)-2-[(E)-(2-propan-2-yloxyphenyl)methylideneamino]oxyacetamide
CID 78767160
2-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]oxy-1-(4-methylpiperidin-1-yl)ethanone
CID 7703931
2-[2-(1-hydroxyethyl)phenoxy]-1-pyrrolidin-1-ylethanone
CID 43504036
3-oxo-N-(2-propan-2-yloxyphenyl)-3-pyrrolidin-1-ylpropanamide
CID 108942056
2-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]oxy-1-piperidin-1-ylethanone
CID 7669475
2-(2-oxo-2-pyrrolidin-1-ylethoxy)benzaldehyde
CID 4992160
2-[(E)-[2-(difluoromethoxy)phenyl]methylideneamino]oxyacetamide
CID 18292189

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[(2-propan-2-yloxyphenyl)methylideneamino]oxyethanone?
The IUPAC name of 1-(azepan-1-yl)-2-[(2-propan-2-yloxyphenyl)methylideneamino]oxyethanone (CID 78767129) is 1-(azepan-1-yl)-2-[(2-propan-2-yloxyphenyl)methylideneamino]oxyethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-[(2-propan-2-yloxyphenyl)methylideneamino]oxyethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-[(2-propan-2-yloxyphenyl)methylideneamino]oxyethanone is CC(C)Oc1ccccc1C=NOCC(=O)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-[(2-propan-2-yloxyphenyl)methylideneamino]oxyethanone?
The InChIKey is VHTVBLYCZOUYRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-15(2)23-17-10-6-5-9-16(17)13-19-22-14-18(21)20-11-7-3-4-8-12-20/h5-6,9-10,13,15H,3-4,7-8,11-12,14H2,1-2H3.
What are the key properties of 1-(azepan-1-yl)-2-[(2-propan-2-yloxyphenyl)methylideneamino]oxyethanone?
1-(azepan-1-yl)-2-[(2-propan-2-yloxyphenyl)methylideneamino]oxyethanone has a molecular weight of 318.42 g/mol, XLogP of 3.23, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[(2-propan-2-yloxyphenyl)methylideneamino]oxyethanone is sourced from PubChem (CID 78767129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).