N'-[[4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methoxyethyl)propanediamide

C21H23ClN4O5 — CID 3131650

IUPACN'-[[4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methoxyethyl)propanediamide
SMILESCOCCNC(=O)CC(=O)NN=Cc1ccc(OCC(=O)Nc2ccccc2Cl)cc1
InChIInChI=1S/C21H23ClN4O5/c1-30-11-10-23-19(27)12-20(28)26-24-13-15-6-8-16(9-7-15)31-14-21(29)25-18-5-3-2-4-17(18)22/h2-9,13H,10-12,14H2,1H3,(H,23,27)(H,25,29)(H,26,28)
InChIKeyIJKYFHHGYCJSDC-UHFFFAOYSA-N
MW446.89 g/mol
LogP1.96
Rot. Bonds11

About N'-[[4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methoxyethyl)propanediamide

N'-[[4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methoxyethyl)propanediamide (PubChem CID 3131650) has the molecular formula C21H23ClN4O5 and a molecular weight of 446.89 g/mol. Its IUPAC name is N'-[[4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methoxyethyl)propanediamide.

Molecular Properties

Compound NameN'-[[4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methoxyethyl)propanediamide
PubChem CID3131650
Molecular FormulaC21H23ClN4O5
Molecular Weight446.89 g/mol
Exact Mass446.14
IUPAC NameN'-[[4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methoxyethyl)propanediamide
SMILESCOCCNC(=O)CC(=O)NN=Cc1ccc(OCC(=O)Nc2ccccc2Cl)cc1
InChIInChI=1S/C21H23ClN4O5/c1-30-11-10-23-19(27)12-20(28)26-24-13-15-6-8-16(9-7-15)31-14-21(29)25-18-5-3-2-4-17(18)22/h2-9,13H,10-12,14H2,1H3,(H,23,27)(H,25,29)(H,26,28)
InChIKeyIJKYFHHGYCJSDC-UHFFFAOYSA-N
XLogP1.96
TPSA118.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.89
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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'-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(2-methoxyethyl)propanediamide
CID 6164634
N'-[(4-chlorophenyl)methylideneamino]-N-(2-methoxyethyl)propanediamide
CID 4174903
N'-[(Z)-[4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methylphenyl)oxamide
CID 94832973
N-benzyl-N'-[(E)-[4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]propanediamide
CID 94832239
N-(2-methoxyethyl)-N'-[(Z)-[4-[2-oxo-2-(2-phenylethylamino)ethoxy]phenyl]methylideneamino]oxamide
CID 94832328
methyl 4-[[[3-(2-methoxyethylamino)-3-oxopropanoyl]hydrazinylidene]methyl]benzoate
CID 3105043
N-[(Z)-[4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-methylimidazo[1,2-a]pyridine-3-carboxamide
CID 126006738
N-benzyl-N'-[(E)-[4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]propanediamide
CID 94832235
2-[4-[(Z)-[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 7016859
ethyl 4-[[2-[(2Z)-2-[[4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate
CID 94863679
2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[(Z)-[4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide
CID 126191378

Frequently Asked Questions

What is the IUPAC name of N'-[[4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methoxyethyl)propanediamide?
The IUPAC name of N'-[[4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methoxyethyl)propanediamide (CID 3131650) is N'-[[4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methoxyethyl)propanediamide.
What is the SMILES notation for N'-[[4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methoxyethyl)propanediamide?
The canonical SMILES for N'-[[4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methoxyethyl)propanediamide is COCCNC(=O)CC(=O)NN=Cc1ccc(OCC(=O)Nc2ccccc2Cl)cc1.
What is the InChIKey of N'-[[4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methoxyethyl)propanediamide?
The InChIKey is IJKYFHHGYCJSDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O5/c1-30-11-10-23-19(27)12-20(28)26-24-13-15-6-8-16(9-7-15)31-14-21(29)25-18-5-3-2-4-17(18)22/h2-9,13H,10-12,14H2,1H3,(H,23,27)(H,25,29)(H,26,28).
What are the key properties of N'-[[4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methoxyethyl)propanediamide?
N'-[[4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methoxyethyl)propanediamide has a molecular weight of 446.89 g/mol, XLogP of 1.96, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methoxyethyl)propanediamide is sourced from PubChem (CID 3131650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).