N'-[(Z)-[2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide

C24H28N4O5 — CID 126255062

IUPACN'-[(Z)-[2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
SMILESCc1ccc(NC(=O)COc2ccccc2/C=N\NC(=O)C(=O)NC[C@H]2CCCO2)cc1C
InChIInChI=1S/C24H28N4O5/c1-16-9-10-19(12-17(16)2)27-22(29)15-33-21-8-4-3-6-18(21)13-26-28-24(31)23(30)25-14-20-7-5-11-32-20/h3-4,6,8-10,12-13,20H,5,7,11,14-15H2,1-2H3,(H,25,30)(H,27,29)(H,28,31)/b26-13-/t20-/m1/s1
InChIKeyHQTZREJXONBFJY-SNWZXBDOSA-N
MW452.51 g/mol
LogP2.07
Rot. Bonds8

About N'-[(Z)-[2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide

N'-[(Z)-[2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide (PubChem CID 126255062) has the molecular formula C24H28N4O5 and a molecular weight of 452.51 g/mol. Its IUPAC name is N'-[(Z)-[2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide.

Molecular Properties

Compound NameN'-[(Z)-[2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
PubChem CID126255062
Molecular FormulaC24H28N4O5
Molecular Weight452.51 g/mol
Exact Mass452.21
IUPAC NameN'-[(Z)-[2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
SMILESCc1ccc(NC(=O)COc2ccccc2/C=N\NC(=O)C(=O)NC[C@H]2CCCO2)cc1C
InChIInChI=1S/C24H28N4O5/c1-16-9-10-19(12-17(16)2)27-22(29)15-33-21-8-4-3-6-18(21)13-26-28-24(31)23(30)25-14-20-7-5-11-32-20/h3-4,6,8-10,12-13,20H,5,7,11,14-15H2,1-2H3,(H,25,30)(H,27,29)(H,28,31)/b26-13-/t20-/m1/s1
InChIKeyHQTZREJXONBFJY-SNWZXBDOSA-N
XLogP2.07
TPSA118.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 52.07
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)-[2-[2-(2,4-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 126268961
N-[[(2R)-oxolan-2-yl]methyl]-N'-[(Z)-[2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]oxamide
CID 126273942
N'-[(Z)-[2-[2-(2,3-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 126255353
N'-[(Z)-[2-[2-(4-bromo-2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 126264885
N'-[(Z)-[5-bromo-2-[2-(2,6-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 126271705
N'-[(Z)-[5-bromo-2-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 126271160
N'-[(Z)-[3-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 126263572
N'-[(Z)-[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 126270112
N'-[(Z)-[5-bromo-2-[2-(3,5-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 126163243
N'-[(Z)-[3-chloro-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 126274693
N'-[(Z)-[4-(2-anilino-2-oxoethoxy)phenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 94832447
N'-[(Z)-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 126266302

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-[2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide?
The IUPAC name of N'-[(Z)-[2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide (CID 126255062) is N'-[(Z)-[2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide.
What is the SMILES notation for N'-[(Z)-[2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide?
The canonical SMILES for N'-[(Z)-[2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide is Cc1ccc(NC(=O)COc2ccccc2/C=N\NC(=O)C(=O)NC[C@H]2CCCO2)cc1C.
What is the InChIKey of N'-[(Z)-[2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide?
The InChIKey is HQTZREJXONBFJY-SNWZXBDOSA-N. The full InChI is InChI=1S/C24H28N4O5/c1-16-9-10-19(12-17(16)2)27-22(29)15-33-21-8-4-3-6-18(21)13-26-28-24(31)23(30)25-14-20-7-5-11-32-20/h3-4,6,8-10,12-13,20H,5,7,11,14-15H2,1-2H3,(H,25,30)(H,27,29)(H,28,31)/b26-13-/t20-/m1/s1.
What are the key properties of N'-[(Z)-[2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide?
N'-[(Z)-[2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide has a molecular weight of 452.51 g/mol, XLogP of 2.07, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-[2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide is sourced from PubChem (CID 126255062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).