N-(4-chloro-2-methylphenyl)-N'-[(Z)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]oxamide

C23H25ClN4O5 — CID 94832770

IUPACN-(4-chloro-2-methylphenyl)-N'-[(Z)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]oxamide
SMILESCc1cc(Cl)ccc1NC(=O)C(=O)N/N=C\c1ccc(OCC(=O)NC[C@@H]2CCCO2)cc1
InChIInChI=1S/C23H25ClN4O5/c1-15-11-17(24)6-9-20(15)27-22(30)23(31)28-26-12-16-4-7-18(8-5-16)33-14-21(29)25-13-19-3-2-10-32-19/h4-9,11-12,19H,2-3,10,13-14H2,1H3,(H,25,29)(H,27,30)(H,28,31)/b26-12-/t19-/m0/s1
InChIKeyGDGPJTSLFTURJC-ZRNHNWMXSA-N
MW472.93 g/mol
LogP2.41
Rot. Bonds8

About N-(4-chloro-2-methylphenyl)-N'-[(Z)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]oxamide

N-(4-chloro-2-methylphenyl)-N'-[(Z)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]oxamide (PubChem CID 94832770) has the molecular formula C23H25ClN4O5 and a molecular weight of 472.93 g/mol. Its IUPAC name is N-(4-chloro-2-methylphenyl)-N'-[(Z)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]oxamide.

Molecular Properties

Compound NameN-(4-chloro-2-methylphenyl)-N'-[(Z)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]oxamide
PubChem CID94832770
Molecular FormulaC23H25ClN4O5
Molecular Weight472.93 g/mol
Exact Mass472.15
IUPAC NameN-(4-chloro-2-methylphenyl)-N'-[(Z)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]oxamide
SMILESCc1cc(Cl)ccc1NC(=O)C(=O)N/N=C\c1ccc(OCC(=O)NC[C@@H]2CCCO2)cc1
InChIInChI=1S/C23H25ClN4O5/c1-15-11-17(24)6-9-20(15)27-22(30)23(31)28-26-12-16-4-7-18(8-5-16)33-14-21(29)25-13-19-3-2-10-32-19/h4-9,11-12,19H,2-3,10,13-14H2,1H3,(H,25,29)(H,27,30)(H,28,31)/b26-12-/t19-/m0/s1
InChIKeyGDGPJTSLFTURJC-ZRNHNWMXSA-N
XLogP2.41
TPSA118.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.93
LogP ≤ 52.41
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-(2,5-dimethylphenyl)-N'-[(Z)-[4-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]oxamide
CID 94832642
N-(2,4-dimethoxyphenyl)-N'-[(Z)-[4-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]oxamide
CID 94832912
N'-[(Z)-[4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 126273203
N-(4-methoxyphenyl)-N'-[(Z)-[4-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]oxamide
CID 94832842
N-(4-fluorophenyl)-N'-[(Z)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]oxamide
CID 94832691
ethyl 4-[[2-oxo-2-[(2Z)-2-[[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylidene]hydrazinyl]acetyl]amino]benzoate
CID 94832934
N-(4-chloro-2-methylphenyl)-N'-[(Z)-[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methylideneamino]oxamide
CID 94832768
N-cyclohexyl-N'-[(Z)-[4-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]oxamide
CID 94832321
2-methyl-N-[(E)-[4-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]propanamide
CID 96842722
N',N'-diethyl-N-[(Z)-[4-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]oxamide
CID 94832517
N'-[(Z)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]-N-[(1R)-1-phenylethyl]oxamide
CID 94832397
2-oxo-N-[(Z)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]-2-piperidin-1-ylacetamide
CID 94832589

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-methylphenyl)-N'-[(Z)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]oxamide?
The IUPAC name of N-(4-chloro-2-methylphenyl)-N'-[(Z)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]oxamide (CID 94832770) is N-(4-chloro-2-methylphenyl)-N'-[(Z)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]oxamide.
What is the SMILES notation for N-(4-chloro-2-methylphenyl)-N'-[(Z)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]oxamide?
The canonical SMILES for N-(4-chloro-2-methylphenyl)-N'-[(Z)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]oxamide is Cc1cc(Cl)ccc1NC(=O)C(=O)N/N=C\c1ccc(OCC(=O)NC[C@@H]2CCCO2)cc1.
What is the InChIKey of N-(4-chloro-2-methylphenyl)-N'-[(Z)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]oxamide?
The InChIKey is GDGPJTSLFTURJC-ZRNHNWMXSA-N. The full InChI is InChI=1S/C23H25ClN4O5/c1-15-11-17(24)6-9-20(15)27-22(30)23(31)28-26-12-16-4-7-18(8-5-16)33-14-21(29)25-13-19-3-2-10-32-19/h4-9,11-12,19H,2-3,10,13-14H2,1H3,(H,25,29)(H,27,30)(H,28,31)/b26-12-/t19-/m0/s1.
What are the key properties of N-(4-chloro-2-methylphenyl)-N'-[(Z)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]oxamide?
N-(4-chloro-2-methylphenyl)-N'-[(Z)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]oxamide has a molecular weight of 472.93 g/mol, XLogP of 2.41, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-methylphenyl)-N'-[(Z)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]oxamide is sourced from PubChem (CID 94832770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).