N-[(2S)-butan-2-yl]-N'-[(Z)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]oxamide

C24H29ClN4O5 — CID 126275389

IUPACN-[(2S)-butan-2-yl]-N'-[(Z)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]oxamide
SMILESCCOc1cc(/C=N\NC(=O)C(=O)N[C@@H](C)CC)ccc1OCC(=O)Nc1ccc(C)c(Cl)c1
InChIInChI=1S/C24H29ClN4O5/c1-5-16(4)27-23(31)24(32)29-26-13-17-8-10-20(21(11-17)33-6-2)34-14-22(30)28-18-9-7-15(3)19(25)12-18/h7-13,16H,5-6,14H2,1-4H3,(H,27,31)(H,28,30)(H,29,32)/b26-13-/t16-/m0/s1
InChIKeyHGTWRMLLGCETFY-REWBEUJESA-N
MW488.97 g/mol
LogP3.43
Rot. Bonds10

About N-[(2S)-butan-2-yl]-N'-[(Z)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]oxamide

N-[(2S)-butan-2-yl]-N'-[(Z)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]oxamide (PubChem CID 126275389) has the molecular formula C24H29ClN4O5 and a molecular weight of 488.97 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-N'-[(Z)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]oxamide.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-N'-[(Z)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]oxamide
PubChem CID126275389
Molecular FormulaC24H29ClN4O5
Molecular Weight488.97 g/mol
Exact Mass488.18
IUPAC NameN-[(2S)-butan-2-yl]-N'-[(Z)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]oxamide
SMILESCCOc1cc(/C=N\NC(=O)C(=O)N[C@@H](C)CC)ccc1OCC(=O)Nc1ccc(C)c(Cl)c1
InChIInChI=1S/C24H29ClN4O5/c1-5-16(4)27-23(31)24(32)29-26-13-17-8-10-20(21(11-17)33-6-2)34-14-22(30)28-18-9-7-15(3)19(25)12-18/h7-13,16H,5-6,14H2,1-4H3,(H,27,31)(H,28,30)(H,29,32)/b26-13-/t16-/m0/s1
InChIKeyHGTWRMLLGCETFY-REWBEUJESA-N
XLogP3.43
TPSA118.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.97
LogP ≤ 53.43
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-(3,4-dichloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-propan-2-yloxamide
CID 126162291
N'-[(Z)-[4-[2-(4-bromoanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[(2R)-butan-2-yl]oxamide
CID 126260290
N-[(2S)-butan-2-yl]-N'-[(Z)-[3-chloro-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]oxamide
CID 126262313
N'-[(Z)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-(3-propan-2-yloxypropyl)oxamide
CID 126266252
N'-[(Z)-[4-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide
CID 126159676
N'-[(Z)-[5-bromo-2-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide
CID 126268636
N-[(2R)-butan-2-yl]-N'-[(Z)-[3-chloro-4-[2-(4-ethylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126254149
N-(3-chloro-4-methylphenyl)-2-(2-ethoxy-4-formylphenoxy)acetamide
CID 4770105
N'-[(Z)-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-propyloxamide
CID 126177239
N-(3-chloro-4-methylphenyl)-2-[4-[(3,4-dimethylphenyl)iminomethyl]-2-ethoxyphenoxy]acetamide
CID 126209044
N-(3-chlorophenyl)-N'-[(Z)-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]oxamide
CID 126278758
N-[(2R)-butan-2-yl]-N'-[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]oxamide
CID 8931863

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-N'-[(Z)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]oxamide?
The IUPAC name of N-[(2S)-butan-2-yl]-N'-[(Z)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]oxamide (CID 126275389) is N-[(2S)-butan-2-yl]-N'-[(Z)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]oxamide.
What is the SMILES notation for N-[(2S)-butan-2-yl]-N'-[(Z)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]oxamide?
The canonical SMILES for N-[(2S)-butan-2-yl]-N'-[(Z)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]oxamide is CCOc1cc(/C=N\NC(=O)C(=O)N[C@@H](C)CC)ccc1OCC(=O)Nc1ccc(C)c(Cl)c1.
What is the InChIKey of N-[(2S)-butan-2-yl]-N'-[(Z)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]oxamide?
The InChIKey is HGTWRMLLGCETFY-REWBEUJESA-N. The full InChI is InChI=1S/C24H29ClN4O5/c1-5-16(4)27-23(31)24(32)29-26-13-17-8-10-20(21(11-17)33-6-2)34-14-22(30)28-18-9-7-15(3)19(25)12-18/h7-13,16H,5-6,14H2,1-4H3,(H,27,31)(H,28,30)(H,29,32)/b26-13-/t16-/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-N'-[(Z)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]oxamide?
N-[(2S)-butan-2-yl]-N'-[(Z)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]oxamide has a molecular weight of 488.97 g/mol, XLogP of 3.43, 10 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)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]oxamide is sourced from PubChem (CID 126275389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).