[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate

C17H15ClN2O5 — CID 8510569

IUPAC[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
SMILESCc1cc(C)c(C(=O)OCC(=O)Nc2ccc3c(c2)OCO3)c(Cl)n1
InChIInChI=1S/C17H15ClN2O5/c1-9-5-10(2)19-16(18)15(9)17(22)23-7-14(21)20-11-3-4-12-13(6-11)25-8-24-12/h3-6H,7-8H2,1-2H3,(H,20,21)
InChIKeyRJVXICZCFKXJFM-UHFFFAOYSA-N
MW362.77 g/mol
LogP2.88
Rot. Bonds4

About [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate

[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate (PubChem CID 8510569) has the molecular formula C17H15ClN2O5 and a molecular weight of 362.77 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
PubChem CID8510569
Molecular FormulaC17H15ClN2O5
Molecular Weight362.77 g/mol
Exact Mass362.07
IUPAC Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
SMILESCc1cc(C)c(C(=O)OCC(=O)Nc2ccc3c(c2)OCO3)c(Cl)n1
InChIInChI=1S/C17H15ClN2O5/c1-9-5-10(2)19-16(18)15(9)17(22)23-7-14(21)20-11-3-4-12-13(6-11)25-8-24-12/h3-6H,7-8H2,1-2H3,(H,20,21)
InChIKeyRJVXICZCFKXJFM-UHFFFAOYSA-N
XLogP2.88
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.77
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-(4-propan-2-ylanilino)ethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8510510
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8510607
[2-oxo-2-(4-propoxycarbonylanilino)ethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8511019
[2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8511688
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-chloro-6-fluorobenzoate
CID 2388592
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 7954881
4-O-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239662
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-methoxybenzoate
CID 2510669
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3,5-dimethoxybenzoate
CID 2518258
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-chloro-2-methoxybenzoate
CID 50929778
[2-(2,5-dichloroanilino)-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8510554
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8510840

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate?
The IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate (CID 8510569) is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate is Cc1cc(C)c(C(=O)OCC(=O)Nc2ccc3c(c2)OCO3)c(Cl)n1.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate?
The InChIKey is RJVXICZCFKXJFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O5/c1-9-5-10(2)19-16(18)15(9)17(22)23-7-14(21)20-11-3-4-12-13(6-11)25-8-24-12/h3-6H,7-8H2,1-2H3,(H,20,21).
What are the key properties of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate?
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate has a molecular weight of 362.77 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate is sourced from PubChem (CID 8510569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).