N'-[[3-[2-(2,3-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3-methoxypropyl)oxamide

C21H22Cl2N4O5 — CID 4091445

IUPACN'-[[3-[2-(2,3-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3-methoxypropyl)oxamide
SMILESCOCCCNC(=O)C(=O)NN=Cc1cccc(OCC(=O)Nc2cccc(Cl)c2Cl)c1
InChIInChI=1S/C21H22Cl2N4O5/c1-31-10-4-9-24-20(29)21(30)27-25-12-14-5-2-6-15(11-14)32-13-18(28)26-17-8-3-7-16(22)19(17)23/h2-3,5-8,11-12H,4,9-10,13H2,1H3,(H,24,29)(H,26,28)(H,27,30)
InChIKeyUDPOYCXKIVNWBO-UHFFFAOYSA-N
MW481.34 g/mol
LogP2.61
Rot. Bonds10

About N'-[[3-[2-(2,3-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3-methoxypropyl)oxamide

N'-[[3-[2-(2,3-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3-methoxypropyl)oxamide (PubChem CID 4091445) has the molecular formula C21H22Cl2N4O5 and a molecular weight of 481.34 g/mol. Its IUPAC name is N'-[[3-[2-(2,3-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3-methoxypropyl)oxamide.

Molecular Properties

Compound NameN'-[[3-[2-(2,3-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3-methoxypropyl)oxamide
PubChem CID4091445
Molecular FormulaC21H22Cl2N4O5
Molecular Weight481.34 g/mol
Exact Mass480.10
IUPAC NameN'-[[3-[2-(2,3-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3-methoxypropyl)oxamide
SMILESCOCCCNC(=O)C(=O)NN=Cc1cccc(OCC(=O)Nc2cccc(Cl)c2Cl)c1
InChIInChI=1S/C21H22Cl2N4O5/c1-31-10-4-9-24-20(29)21(30)27-25-12-14-5-2-6-15(11-14)32-13-18(28)26-17-8-3-7-16(22)19(17)23/h2-3,5-8,11-12H,4,9-10,13H2,1H3,(H,24,29)(H,26,28)(H,27,30)
InChIKeyUDPOYCXKIVNWBO-UHFFFAOYSA-N
XLogP2.61
TPSA118.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.34
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-[3-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methoxyethyl)oxamide
CID 126182479
N'-[(Z)-[3-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3-methoxypropyl)oxamide
CID 126158751
N-butyl-N'-[(Z)-[3-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126172743
N'-[(Z)-[3-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3-methoxypropyl)oxamide
CID 126174676
N'-[(Z)-[3-[2-(2-ethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methoxyethyl)oxamide
CID 126168500
N'-[(Z)-[3-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methoxyethyl)oxamide
CID 126162951
N'-[(Z)-[3-[2-(2,6-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methoxyethyl)oxamide
CID 126157381
N'-[(Z)-[3-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methoxyethyl)oxamide
CID 126182539
N'-[(Z)-[3-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3-propan-2-yloxypropyl)oxamide
CID 126265128
N'-[(Z)-[3-[2-(2,3-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide
CID 126178446
N'-[(Z)-[3-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide
CID 126170410
N'-[(Z)-[3-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide
CID 126279830

Frequently Asked Questions

What is the IUPAC name of N'-[[3-[2-(2,3-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3-methoxypropyl)oxamide?
The IUPAC name of N'-[[3-[2-(2,3-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3-methoxypropyl)oxamide (CID 4091445) is N'-[[3-[2-(2,3-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3-methoxypropyl)oxamide.
What is the SMILES notation for N'-[[3-[2-(2,3-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3-methoxypropyl)oxamide?
The canonical SMILES for N'-[[3-[2-(2,3-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3-methoxypropyl)oxamide is COCCCNC(=O)C(=O)NN=Cc1cccc(OCC(=O)Nc2cccc(Cl)c2Cl)c1.
What is the InChIKey of N'-[[3-[2-(2,3-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3-methoxypropyl)oxamide?
The InChIKey is UDPOYCXKIVNWBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N4O5/c1-31-10-4-9-24-20(29)21(30)27-25-12-14-5-2-6-15(11-14)32-13-18(28)26-17-8-3-7-16(22)19(17)23/h2-3,5-8,11-12H,4,9-10,13H2,1H3,(H,24,29)(H,26,28)(H,27,30).
What are the key properties of N'-[[3-[2-(2,3-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3-methoxypropyl)oxamide?
N'-[[3-[2-(2,3-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3-methoxypropyl)oxamide has a molecular weight of 481.34 g/mol, XLogP of 2.61, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[3-[2-(2,3-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3-methoxypropyl)oxamide is sourced from PubChem (CID 4091445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).