N'-[(Z)-[4-[2-(3,5-dichloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-propan-2-yloxamide

C21H22Cl2N4O5 — CID 126161313

IUPACN'-[(Z)-[4-[2-(3,5-dichloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-propan-2-yloxamide
SMILESCOc1cc(/C=N\NC(=O)C(=O)NC(C)C)ccc1OCC(=O)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C21H22Cl2N4O5/c1-12(2)25-20(29)21(30)27-24-10-13-4-5-17(18(6-13)31-3)32-11-19(28)26-16-8-14(22)7-15(23)9-16/h4-10,12H,11H2,1-3H3,(H,25,29)(H,26,28)(H,27,30)/b24-10-
InChIKeyPTTDNZXOGFBFMT-VROXFSQNSA-N
MW481.34 g/mol
LogP2.99
Rot. Bonds8

About N'-[(Z)-[4-[2-(3,5-dichloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-propan-2-yloxamide

N'-[(Z)-[4-[2-(3,5-dichloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-propan-2-yloxamide (PubChem CID 126161313) has the molecular formula C21H22Cl2N4O5 and a molecular weight of 481.34 g/mol. Its IUPAC name is N'-[(Z)-[4-[2-(3,5-dichloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-propan-2-yloxamide.

Molecular Properties

Compound NameN'-[(Z)-[4-[2-(3,5-dichloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-propan-2-yloxamide
PubChem CID126161313
Molecular FormulaC21H22Cl2N4O5
Molecular Weight481.34 g/mol
Exact Mass480.10
IUPAC NameN'-[(Z)-[4-[2-(3,5-dichloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-propan-2-yloxamide
SMILESCOc1cc(/C=N\NC(=O)C(=O)NC(C)C)ccc1OCC(=O)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C21H22Cl2N4O5/c1-12(2)25-20(29)21(30)27-24-10-13-4-5-17(18(6-13)31-3)32-11-19(28)26-16-8-14(22)7-15(23)9-16/h4-10,12H,11H2,1-3H3,(H,25,29)(H,26,28)(H,27,30)/b24-10-
InChIKeyPTTDNZXOGFBFMT-VROXFSQNSA-N
XLogP2.99
TPSA118.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.34
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-[(Z)-[4-[2-(3,5-dichloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-methyloxamide
CID 126160449
N'-[(Z)-[4-[2-(3,4-dichloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-propan-2-yloxamide
CID 126162291
N'-[(Z)-[4-[2-(3,5-dichloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-ethyloxamide
CID 126161835
N'-[(Z)-[3-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide
CID 126267664
N'-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-N-propan-2-yloxamide
CID 8989358
N'-[[4-[2-(3,4-dichloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-ethyloxamide
CID 4032618
N'-[(Z)-[4-[2-(3,5-dichloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide
CID 126181971
N'-[(Z)-[4-[2-(3-chloro-4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)oxamide
CID 126275304
N'-[(Z)-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(3-methoxypropyl)oxamide
CID 126157404
N'-[[4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(2-methylpropyl)oxamide
CID 4316310
N-[(2S)-butan-2-yl]-N'-[(Z)-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]oxamide
CID 126261129
N'-[(Z)-[4-[2-(4-ethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(2-methylpropyl)oxamide
CID 126165343

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-[4-[2-(3,5-dichloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-propan-2-yloxamide?
The IUPAC name of N'-[(Z)-[4-[2-(3,5-dichloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-propan-2-yloxamide (CID 126161313) is N'-[(Z)-[4-[2-(3,5-dichloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-propan-2-yloxamide.
What is the SMILES notation for N'-[(Z)-[4-[2-(3,5-dichloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-propan-2-yloxamide?
The canonical SMILES for N'-[(Z)-[4-[2-(3,5-dichloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-propan-2-yloxamide is COc1cc(/C=N\NC(=O)C(=O)NC(C)C)ccc1OCC(=O)Nc1cc(Cl)cc(Cl)c1.
What is the InChIKey of N'-[(Z)-[4-[2-(3,5-dichloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-propan-2-yloxamide?
The InChIKey is PTTDNZXOGFBFMT-VROXFSQNSA-N. The full InChI is InChI=1S/C21H22Cl2N4O5/c1-12(2)25-20(29)21(30)27-24-10-13-4-5-17(18(6-13)31-3)32-11-19(28)26-16-8-14(22)7-15(23)9-16/h4-10,12H,11H2,1-3H3,(H,25,29)(H,26,28)(H,27,30)/b24-10-.
What are the key properties of N'-[(Z)-[4-[2-(3,5-dichloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-propan-2-yloxamide?
N'-[(Z)-[4-[2-(3,5-dichloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-propan-2-yloxamide has a molecular weight of 481.34 g/mol, XLogP of 2.99, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-[4-[2-(3,5-dichloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-propan-2-yloxamide is sourced from PubChem (CID 126161313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).