N-(3-acetylphenyl)-2-[(Z)-[amino-[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]amino]oxypropanamide

C20H21F2N3O5 — CID 55365572

IUPACN-(3-acetylphenyl)-2-[(Z)-[amino-[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]amino]oxypropanamide
SMILESCOc1cc(/C(N)=N/OC(C)C(=O)Nc2cccc(C(C)=O)c2)ccc1OC(F)F
InChIInChI=1S/C20H21F2N3O5/c1-11(26)13-5-4-6-15(9-13)24-19(27)12(2)30-25-18(23)14-7-8-16(29-20(21)22)17(10-14)28-3/h4-10,12,20H,1-3H3,(H2,23,25)(H,24,27)
InChIKeyORRPXPVCSLRIQZ-UHFFFAOYSA-N
MW421.40 g/mol
LogP3.16
Rot. Bonds9

About N-(3-acetylphenyl)-2-[(Z)-[amino-[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]amino]oxypropanamide

N-(3-acetylphenyl)-2-[(Z)-[amino-[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]amino]oxypropanamide (PubChem CID 55365572) has the molecular formula C20H21F2N3O5 and a molecular weight of 421.40 g/mol. Its IUPAC name is N-(3-acetylphenyl)-2-[(Z)-[amino-[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]amino]oxypropanamide.

Molecular Properties

Compound NameN-(3-acetylphenyl)-2-[(Z)-[amino-[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]amino]oxypropanamide
PubChem CID55365572
Molecular FormulaC20H21F2N3O5
Molecular Weight421.40 g/mol
Exact Mass421.14
IUPAC NameN-(3-acetylphenyl)-2-[(Z)-[amino-[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]amino]oxypropanamide
SMILESCOc1cc(/C(N)=N/OC(C)C(=O)Nc2cccc(C(C)=O)c2)ccc1OC(F)F
InChIInChI=1S/C20H21F2N3O5/c1-11(26)13-5-4-6-15(9-13)24-19(27)12(2)30-25-18(23)14-7-8-16(29-20(21)22)17(10-14)28-3/h4-10,12,20H,1-3H3,(H2,23,25)(H,24,27)
InChIKeyORRPXPVCSLRIQZ-UHFFFAOYSA-N
XLogP3.16
TPSA112.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.40
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(Z)-[amino-[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]amino]oxy-N-(2,4,6-trimethylphenyl)propanamide
CID 55515599
2-[(Z)-[amino-[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]amino]oxy-N-[(2-chlorophenyl)methyl]propanamide
CID 55435746
(2R)-N-(3-acetylphenyl)-2-(4-cyano-2-methoxyphenoxy)propanamide
CID 7757274
(2S)-N-(4-acetylphenyl)-2-[[amino(phenyl)methylidene]amino]oxypropanamide
CID 2478819
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl]-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-methylazanium
CID 9104739
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 2500969
[1-(3-acetylanilino)-1-oxopropan-2-yl] 4-bromo-3,5-dimethoxybenzoate
CID 55424346
methyl 2-[[3-[[4-(difluoromethoxy)-3-methoxybenzoyl]amino]benzoyl]amino]acetate
CID 55727946
(2R)-N-(3-acetylphenyl)-2-(3,4-dimethoxyphenyl)sulfanylpropanamide
CID 30400035
N-(3-bromophenyl)-3-(difluoromethoxy)-4-methoxybenzamide
CID 46482952
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 3-(difluoromethoxy)benzoate
CID 2512753
4-(difluoromethoxy)-3-methoxy-N-phenylbenzamide
CID 2171846

Frequently Asked Questions

What is the IUPAC name of N-(3-acetylphenyl)-2-[(Z)-[amino-[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]amino]oxypropanamide?
The IUPAC name of N-(3-acetylphenyl)-2-[(Z)-[amino-[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]amino]oxypropanamide (CID 55365572) is N-(3-acetylphenyl)-2-[(Z)-[amino-[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]amino]oxypropanamide.
What is the SMILES notation for N-(3-acetylphenyl)-2-[(Z)-[amino-[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]amino]oxypropanamide?
The canonical SMILES for N-(3-acetylphenyl)-2-[(Z)-[amino-[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]amino]oxypropanamide is COc1cc(/C(N)=N/OC(C)C(=O)Nc2cccc(C(C)=O)c2)ccc1OC(F)F.
What is the InChIKey of N-(3-acetylphenyl)-2-[(Z)-[amino-[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]amino]oxypropanamide?
The InChIKey is ORRPXPVCSLRIQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N3O5/c1-11(26)13-5-4-6-15(9-13)24-19(27)12(2)30-25-18(23)14-7-8-16(29-20(21)22)17(10-14)28-3/h4-10,12,20H,1-3H3,(H2,23,25)(H,24,27).
What are the key properties of N-(3-acetylphenyl)-2-[(Z)-[amino-[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]amino]oxypropanamide?
N-(3-acetylphenyl)-2-[(Z)-[amino-[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]amino]oxypropanamide has a molecular weight of 421.40 g/mol, XLogP of 3.16, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetylphenyl)-2-[(Z)-[amino-[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]amino]oxypropanamide is sourced from PubChem (CID 55365572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).