[2-[(4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate

C17H16Cl2N2O4 — CID 4791425

IUPAC[2-[(4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
SMILESCOc1ccc(CN(C)C(=O)COC(=O)c2cnc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C17H16Cl2N2O4/c1-21(9-11-3-5-13(24-2)6-4-11)15(22)10-25-17(23)12-7-14(18)16(19)20-8-12/h3-8H,9-10H2,1-2H3
InChIKeyNXPIEKIVGOXMDD-UHFFFAOYSA-N
MW383.23 g/mol
LogP3.21
Rot. Bonds6

About [2-[(4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate

[2-[(4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate (PubChem CID 4791425) has the molecular formula C17H16Cl2N2O4 and a molecular weight of 383.23 g/mol. Its IUPAC name is [2-[(4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[(4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
PubChem CID4791425
Molecular FormulaC17H16Cl2N2O4
Molecular Weight383.23 g/mol
Exact Mass382.05
IUPAC Name[2-[(4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
SMILESCOc1ccc(CN(C)C(=O)COC(=O)c2cnc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C17H16Cl2N2O4/c1-21(9-11-3-5-13(24-2)6-4-11)15(22)10-25-17(23)12-7-14(18)16(19)20-8-12/h3-8H,9-10H2,1-2H3
InChIKeyNXPIEKIVGOXMDD-UHFFFAOYSA-N
XLogP3.21
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.23
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Etofibrate
CID 65777
Ronifibrate
CID 68671
Picafibrate
CID 68773
{[2-(Difluoromethoxy)phenyl]carbamoyl}methyl 6-chloropyridine-3-carboxylate
CID 2395390
5,6-dichloro-N-[2-(4-methoxyphenyl)ethyl]pyridine-3-carboxamide
CID 2487093
{[(2-Methoxyphenyl)methyl](methyl)carbamoyl}methyl 6-chloropyridine-3-carboxylate
CID 9508008
(5-Acetyl-2-ethoxyphenyl)methyl 5,6-dichloropyridine-3-carboxylate
CID 2093530
(5-Acetyl-2-methoxyphenyl)methyl 5,6-dichloropyridine-3-carboxylate
CID 2122858
[2-[2-(Cyclohexen-1-yl)ethylamino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 2395259
[(5-Chloro-2-methoxyphenyl)carbamoyl]methyl 6-chloropyridine-3-carboxylate
CID 2592239
N-{3-[2-(4-Chloro-phenoxy)-acetylamino]-propyl}-nicotinamide
CID 2988361
[2-[3-(4-Methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 4039398

Frequently Asked Questions

What is the IUPAC name of [2-[(4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate?
The IUPAC name of [2-[(4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate (CID 4791425) is [2-[(4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate.
What is the SMILES notation for [2-[(4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate?
The canonical SMILES for [2-[(4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate is COc1ccc(CN(C)C(=O)COC(=O)c2cnc(Cl)c(Cl)c2)cc1.
What is the InChIKey of [2-[(4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate?
The InChIKey is NXPIEKIVGOXMDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2N2O4/c1-21(9-11-3-5-13(24-2)6-4-11)15(22)10-25-17(23)12-7-14(18)16(19)20-8-12/h3-8H,9-10H2,1-2H3.
What are the key properties of [2-[(4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate?
[2-[(4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate has a molecular weight of 383.23 g/mol, XLogP of 3.21, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate is sourced from PubChem (CID 4791425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).