N-[(2S)-butan-2-yl]-N'-[(Z)-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]oxamide

C22H24Cl2N4O5 — CID 126261129

IUPACN-[(2S)-butan-2-yl]-N'-[(Z)-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]oxamide
SMILESCC[C@H](C)NC(=O)C(=O)N/N=C\c1cc(Cl)c(OCC(=O)Nc2ccc(Cl)cc2)c(OC)c1
InChIInChI=1S/C22H24Cl2N4O5/c1-4-13(2)26-21(30)22(31)28-25-11-14-9-17(24)20(18(10-14)32-3)33-12-19(29)27-16-7-5-15(23)6-8-16/h5-11,13H,4,12H2,1-3H3,(H,26,30)(H,27,29)(H,28,31)/b25-11-/t13-/m0/s1
InChIKeyGMAMDSPIXOMGDT-MJXQYPEZSA-N
MW495.36 g/mol
LogP3.38
Rot. Bonds9

About N-[(2S)-butan-2-yl]-N'-[(Z)-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]oxamide

N-[(2S)-butan-2-yl]-N'-[(Z)-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]oxamide (PubChem CID 126261129) has the molecular formula C22H24Cl2N4O5 and a molecular weight of 495.36 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-N'-[(Z)-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]oxamide.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-N'-[(Z)-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]oxamide
PubChem CID126261129
Molecular FormulaC22H24Cl2N4O5
Molecular Weight495.36 g/mol
Exact Mass494.11
IUPAC NameN-[(2S)-butan-2-yl]-N'-[(Z)-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]oxamide
SMILESCC[C@H](C)NC(=O)C(=O)N/N=C\c1cc(Cl)c(OCC(=O)Nc2ccc(Cl)cc2)c(OC)c1
InChIInChI=1S/C22H24Cl2N4O5/c1-4-13(2)26-21(30)22(31)28-25-11-14-9-17(24)20(18(10-14)32-3)33-12-19(29)27-16-7-5-15(23)6-8-16/h5-11,13H,4,12H2,1-3H3,(H,26,30)(H,27,29)(H,28,31)/b25-11-/t13-/m0/s1
InChIKeyGMAMDSPIXOMGDT-MJXQYPEZSA-N
XLogP3.38
TPSA118.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.36
LogP ≤ 53.38
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-[(2S)-butan-2-yl]-N'-[(Z)-[3-chloro-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]oxamide
CID 126262313
2-[4-[(Z)-[[2-[[(2S)-butan-2-yl]amino]-2-oxoacetyl]hydrazinylidene]methyl]-2-chloro-6-methoxyphenoxy]acetic acid
CID 8989926
N-[(2R)-butan-2-yl]-N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]oxamide
CID 126175404
N-[(2S)-butan-2-yl]-N'-[(Z)-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]oxamide
CID 126179122
N-[(2R)-butan-2-yl]-N'-[(Z)-[4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126271549
N'-[(Z)-[4-(2-anilino-2-oxoethoxy)-3-chloro-5-methoxyphenyl]methylideneamino]-N-ethyloxamide
CID 126170325
N'-[(Z)-[3-bromo-4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-[(2R)-butan-2-yl]oxamide
CID 126173187
N'-[(Z)-[3-bromo-4-[2-(2,3-dichloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide
CID 126160602
N'-[(Z)-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-(furan-2-ylmethyl)oxamide
CID 126265889
N-[(2R)-butan-2-yl]-N'-[(Z)-[3-chloro-4-[2-(4-ethylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126254149
N-[(2S)-butan-2-yl]-N'-[(Z)-[4-[2-(2,4-dichloroanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]oxamide
CID 126158711
N-[(2R)-butan-2-yl]-N'-[(Z)-[3-iodo-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126176715

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-N'-[(Z)-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]oxamide?
The IUPAC name of N-[(2S)-butan-2-yl]-N'-[(Z)-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]oxamide (CID 126261129) is N-[(2S)-butan-2-yl]-N'-[(Z)-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]oxamide.
What is the SMILES notation for N-[(2S)-butan-2-yl]-N'-[(Z)-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]oxamide?
The canonical SMILES for N-[(2S)-butan-2-yl]-N'-[(Z)-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]oxamide is CC[C@H](C)NC(=O)C(=O)N/N=C\c1cc(Cl)c(OCC(=O)Nc2ccc(Cl)cc2)c(OC)c1.
What is the InChIKey of N-[(2S)-butan-2-yl]-N'-[(Z)-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]oxamide?
The InChIKey is GMAMDSPIXOMGDT-MJXQYPEZSA-N. The full InChI is InChI=1S/C22H24Cl2N4O5/c1-4-13(2)26-21(30)22(31)28-25-11-14-9-17(24)20(18(10-14)32-3)33-12-19(29)27-16-7-5-15(23)6-8-16/h5-11,13H,4,12H2,1-3H3,(H,26,30)(H,27,29)(H,28,31)/b25-11-/t13-/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-N'-[(Z)-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]oxamide?
N-[(2S)-butan-2-yl]-N'-[(Z)-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]oxamide has a molecular weight of 495.36 g/mol, XLogP of 3.38, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-butan-2-yl]-N'-[(Z)-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]oxamide is sourced from PubChem (CID 126261129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).