1-(azepan-1-yl)-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]oxypropan-1-one

C18H24F2N2O4 — CID 76854431

IUPAC1-(azepan-1-yl)-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]oxypropan-1-one
SMILESCOc1cc(C=NOC(C)C(=O)N2CCCCCC2)ccc1OC(F)F
InChIInChI=1S/C18H24F2N2O4/c1-13(17(23)22-9-5-3-4-6-10-22)26-21-12-14-7-8-15(25-18(19)20)16(11-14)24-2/h7-8,11-13,18H,3-6,9-10H2,1-2H3
InChIKeyXFKRPIIBDXLDJH-UHFFFAOYSA-N
MW370.40 g/mol
LogP3.44
Rot. Bonds7

About 1-(azepan-1-yl)-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]oxypropan-1-one

1-(azepan-1-yl)-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]oxypropan-1-one (PubChem CID 76854431) has the molecular formula C18H24F2N2O4 and a molecular weight of 370.40 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]oxypropan-1-one.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]oxypropan-1-one
PubChem CID76854431
Molecular FormulaC18H24F2N2O4
Molecular Weight370.40 g/mol
Exact Mass370.17
IUPAC Name1-(azepan-1-yl)-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]oxypropan-1-one
SMILESCOc1cc(C=NOC(C)C(=O)N2CCCCCC2)ccc1OC(F)F
InChIInChI=1S/C18H24F2N2O4/c1-13(17(23)22-9-5-3-4-6-10-22)26-21-12-14-7-8-15(25-18(19)20)16(11-14)24-2/h7-8,11-13,18H,3-6,9-10H2,1-2H3
InChIKeyXFKRPIIBDXLDJH-UHFFFAOYSA-N
XLogP3.44
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]prop-2-en-1-one
CID 75127569
3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(2-methylpiperidin-1-yl)prop-2-en-1-one
CID 78770360
3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(3-methylpiperidin-1-yl)prop-2-en-1-one
CID 102603214
N-[2-[3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoylamino]phenyl]pyrrolidine-1-carboxamide
CID 55737442
2-[(E)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]oxyacetamide
CID 16545202
(Z)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoic acid
CID 2341134
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]prop-2-en-1-one
CID 6212815
(2S)-1-(azepan-1-yl)-2-(2-methoxyphenoxy)propan-1-one
CID 9173596
2-[4-(aminomethyl)-2-methoxyphenoxy]-1-piperidin-1-ylpropan-1-one
CID 43115873
(Z,2R)-5-(3,4-dimethoxyphenyl)-3-oxo-2-(piperidine-1-carbonyl)pent-4-enenitrile
CID 98548920
2-[(E)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]oxy-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
CID 24606467
2-[4-(difluoromethoxy)-3-methoxybenzoyl]-3-oxo-3-pyrrolidin-1-ylpropanenitrile
CID 51086293

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]oxypropan-1-one?
The IUPAC name of 1-(azepan-1-yl)-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]oxypropan-1-one (CID 76854431) is 1-(azepan-1-yl)-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]oxypropan-1-one.
What is the SMILES notation for 1-(azepan-1-yl)-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]oxypropan-1-one?
The canonical SMILES for 1-(azepan-1-yl)-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]oxypropan-1-one is COc1cc(C=NOC(C)C(=O)N2CCCCCC2)ccc1OC(F)F.
What is the InChIKey of 1-(azepan-1-yl)-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]oxypropan-1-one?
The InChIKey is XFKRPIIBDXLDJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F2N2O4/c1-13(17(23)22-9-5-3-4-6-10-22)26-21-12-14-7-8-15(25-18(19)20)16(11-14)24-2/h7-8,11-13,18H,3-6,9-10H2,1-2H3.
What are the key properties of 1-(azepan-1-yl)-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]oxypropan-1-one?
1-(azepan-1-yl)-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]oxypropan-1-one has a molecular weight of 370.40 g/mol, XLogP of 3.44, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]oxypropan-1-one is sourced from PubChem (CID 76854431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).