[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate

C19H16ClN3O5 — CID 2449668

IUPAC[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
SMILESCOc1ccc(NC(=O)COC(=O)c2ccc(NC(=O)CC#N)cc2)cc1Cl
InChIInChI=1S/C19H16ClN3O5/c1-27-16-7-6-14(10-15(16)20)23-18(25)11-28-19(26)12-2-4-13(5-3-12)22-17(24)8-9-21/h2-7,10H,8,11H2,1H3,(H,22,24)(H,23,25)
InChIKeyKQMUUPXXOZGELD-UHFFFAOYSA-N
MW401.81 g/mol
LogP3.00
Rot. Bonds7

About [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate

[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate (PubChem CID 2449668) has the molecular formula C19H16ClN3O5 and a molecular weight of 401.81 g/mol. Its IUPAC name is [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate.

Molecular Properties

Compound Name[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
PubChem CID2449668
Molecular FormulaC19H16ClN3O5
Molecular Weight401.81 g/mol
Exact Mass401.08
IUPAC Name[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
SMILESCOc1ccc(NC(=O)COC(=O)c2ccc(NC(=O)CC#N)cc2)cc1Cl
InChIInChI=1S/C19H16ClN3O5/c1-27-16-7-6-14(10-15(16)20)23-18(25)11-28-19(26)12-2-4-13(5-3-12)22-17(24)8-9-21/h2-7,10H,8,11H2,1H3,(H,22,24)(H,23,25)
InChIKeyKQMUUPXXOZGELD-UHFFFAOYSA-N
XLogP3.00
TPSA117.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.81
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate with MolForge

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Related Compounds

N-(3-chloro-4-methoxyphenyl)-2-cyanoacetamide
CID 3854691
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] pyridine-4-carboxylate
CID 2391050
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 4-nitrobenzoate
CID 2715200
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 7808357
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 4-(acetamidomethyl)benzoate
CID 18195479
[2-(3,4-dichloroanilino)-2-oxoethyl] 3-amino-4-methoxybenzoate
CID 53269931
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2715766
[2-(4-cyanoanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 2548822
[2-(3,4-dichloroanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 8702259
1-(3-chloro-4-methoxyphenyl)-3-[(2-cyanoacetyl)amino]thiourea
CID 130360991
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 5-chlorothiophene-2-carboxylate
CID 7146864
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 7808222

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate?
The IUPAC name of [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate (CID 2449668) is [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate.
What is the SMILES notation for [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate?
The canonical SMILES for [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate is COc1ccc(NC(=O)COC(=O)c2ccc(NC(=O)CC#N)cc2)cc1Cl.
What is the InChIKey of [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate?
The InChIKey is KQMUUPXXOZGELD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O5/c1-27-16-7-6-14(10-15(16)20)23-18(25)11-28-19(26)12-2-4-13(5-3-12)22-17(24)8-9-21/h2-7,10H,8,11H2,1H3,(H,22,24)(H,23,25).
What are the key properties of [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate?
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate has a molecular weight of 401.81 g/mol, XLogP of 3.00, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate is sourced from PubChem (CID 2449668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).