[2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate

C19H19Cl2N3O3 — CID 27928519

IUPAC[2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
SMILESCc1cc(N2CCCC2)ccc1NC(=O)COC(=O)c1nc(Cl)ccc1Cl
InChIInChI=1S/C19H19Cl2N3O3/c1-12-10-13(24-8-2-3-9-24)4-6-15(12)22-17(25)11-27-19(26)18-14(20)5-7-16(21)23-18/h4-7,10H,2-3,8-9,11H2,1H3,(H,22,25)
InChIKeyASZQZPSONADBJI-UHFFFAOYSA-N
MW408.29 g/mol
LogP4.09
Rot. Bonds5

About [2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate

[2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate (PubChem CID 27928519) has the molecular formula C19H19Cl2N3O3 and a molecular weight of 408.29 g/mol. Its IUPAC name is [2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate.

Molecular Properties

Compound Name[2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
PubChem CID27928519
Molecular FormulaC19H19Cl2N3O3
Molecular Weight408.29 g/mol
Exact Mass407.08
IUPAC Name[2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
SMILESCc1cc(N2CCCC2)ccc1NC(=O)COC(=O)c1nc(Cl)ccc1Cl
InChIInChI=1S/C19H19Cl2N3O3/c1-12-10-13(24-8-2-3-9-24)4-6-15(12)22-17(25)11-27-19(26)18-14(20)5-7-16(21)23-18/h4-7,10H,2-3,8-9,11H2,1H3,(H,22,25)
InChIKeyASZQZPSONADBJI-UHFFFAOYSA-N
XLogP4.09
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.29
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[2-(4-chloro-2-methylanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
CID 7351802
[2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate
CID 17393416
2-(2-aminoethoxy)-N-(2-methyl-4-pyrrolidin-1-ylphenyl)acetamide
CID 79473039
[2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 2,4-dimethoxybenzoate
CID 27891782
[2-(3,4-dichloroanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
CID 3644407
[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
CID 41156995
[2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-quinolin-8-ylacetate
CID 55503570
4-(2-methyl-4-pyrrolidin-1-ylanilino)-4-oxobutanoic acid
CID 60662781
[2-(4-chloroanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
CID 2485209
2-(2-chlorophenoxy)-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 31288745
N-(2-methyl-4-pyrrolidin-1-ylphenyl)-2-(prop-2-enylamino)acetamide
CID 78912242
2-(4-methylphenyl)-N-(2-methyl-4-pyrrolidin-1-ylphenyl)acetamide
CID 16563389

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
The IUPAC name of [2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate (CID 27928519) is [2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate.
What is the SMILES notation for [2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
The canonical SMILES for [2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate is Cc1cc(N2CCCC2)ccc1NC(=O)COC(=O)c1nc(Cl)ccc1Cl.
What is the InChIKey of [2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
The InChIKey is ASZQZPSONADBJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2N3O3/c1-12-10-13(24-8-2-3-9-24)4-6-15(12)22-17(25)11-27-19(26)18-14(20)5-7-16(21)23-18/h4-7,10H,2-3,8-9,11H2,1H3,(H,22,25).
What are the key properties of [2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
[2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate has a molecular weight of 408.29 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate is sourced from PubChem (CID 27928519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).