[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] 2-chloropyridine-3-carboxylate

C18H18ClN3O3 — CID 26745917

IUPAC[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] 2-chloropyridine-3-carboxylate
SMILESO=C(COC(=O)c1cccnc1Cl)Nc1ccc(N2CCCC2)cc1
InChIInChI=1S/C18H18ClN3O3/c19-17-15(4-3-9-20-17)18(24)25-12-16(23)21-13-5-7-14(8-6-13)22-10-1-2-11-22/h3-9H,1-2,10-12H2,(H,21,23)
InChIKeyKDTFEUDBQSCSCU-UHFFFAOYSA-N
MW359.81 g/mol
LogP3.13
Rot. Bonds5

About [2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] 2-chloropyridine-3-carboxylate

[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] 2-chloropyridine-3-carboxylate (PubChem CID 26745917) has the molecular formula C18H18ClN3O3 and a molecular weight of 359.81 g/mol. Its IUPAC name is [2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] 2-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] 2-chloropyridine-3-carboxylate
PubChem CID26745917
Molecular FormulaC18H18ClN3O3
Molecular Weight359.81 g/mol
Exact Mass359.10
IUPAC Name[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] 2-chloropyridine-3-carboxylate
SMILESO=C(COC(=O)c1cccnc1Cl)Nc1ccc(N2CCCC2)cc1
InChIInChI=1S/C18H18ClN3O3/c19-17-15(4-3-9-20-17)18(24)25-12-16(23)21-13-5-7-14(8-6-13)22-10-1-2-11-22/h3-9H,1-2,10-12H2,(H,21,23)
InChIKeyKDTFEUDBQSCSCU-UHFFFAOYSA-N
XLogP3.13
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.81
LogP ≤ 53.13
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-morpholin-4-ylanilino)-2-oxoethyl] 2-pyrrolidin-1-ylpyridine-3-carboxylate
CID 17419831
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 2,4-dichlorobenzoate
CID 7857974
[2-(2-chloroanilino)-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 2515590
[2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl] 2-chlorobenzoate
CID 46508962
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 3,5-dichlorobenzoate
CID 7665105
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 2-pyridin-2-ylquinoline-4-carboxylate
CID 23736786
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 2,4-dihydroxybenzoate
CID 7870792
[2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 2,6-difluorobenzoate
CID 9203360
[2-oxo-2-(propan-2-ylamino)ethyl] 2-chloropyridine-3-carboxylate
CID 2428089
N-[4-(4-carbamoylpiperidin-1-yl)phenyl]-2-chloropyridine-3-carboxamide
CID 60609243
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 2,5-dimethylthiophene-3-carboxylate
CID 7594118
2-(2-chlorophenoxy)-N-(4-piperidin-1-ylphenyl)acetamide
CID 7922500

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] 2-chloropyridine-3-carboxylate?
The IUPAC name of [2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] 2-chloropyridine-3-carboxylate (CID 26745917) is [2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] 2-chloropyridine-3-carboxylate.
What is the SMILES notation for [2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] 2-chloropyridine-3-carboxylate?
The canonical SMILES for [2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] 2-chloropyridine-3-carboxylate is O=C(COC(=O)c1cccnc1Cl)Nc1ccc(N2CCCC2)cc1.
What is the InChIKey of [2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] 2-chloropyridine-3-carboxylate?
The InChIKey is KDTFEUDBQSCSCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O3/c19-17-15(4-3-9-20-17)18(24)25-12-16(23)21-13-5-7-14(8-6-13)22-10-1-2-11-22/h3-9H,1-2,10-12H2,(H,21,23).
What are the key properties of [2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] 2-chloropyridine-3-carboxylate?
[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] 2-chloropyridine-3-carboxylate has a molecular weight of 359.81 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] 2-chloropyridine-3-carboxylate is sourced from PubChem (CID 26745917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).