[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate

C18H18Cl2N2O3 — CID 2364036

IUPAC[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
SMILESCC(C)N(Cc1ccccc1)C(=O)COC(=O)c1cnc(Cl)c(Cl)c1
InChIInChI=1S/C18H18Cl2N2O3/c1-12(2)22(10-13-6-4-3-5-7-13)16(23)11-25-18(24)14-8-15(19)17(20)21-9-14/h3-9,12H,10-11H2,1-2H3
InChIKeyWRRUZQHBRVFHNV-UHFFFAOYSA-N
MW381.26 g/mol
LogP3.98
Rot. Bonds6

About [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate

[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate (PubChem CID 2364036) has the molecular formula C18H18Cl2N2O3 and a molecular weight of 381.26 g/mol. Its IUPAC name is [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
PubChem CID2364036
Molecular FormulaC18H18Cl2N2O3
Molecular Weight381.26 g/mol
Exact Mass380.07
IUPAC Name[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
SMILESCC(C)N(Cc1ccccc1)C(=O)COC(=O)c1cnc(Cl)c(Cl)c1
InChIInChI=1S/C18H18Cl2N2O3/c1-12(2)22(10-13-6-4-3-5-7-13)16(23)11-25-18(24)14-8-15(19)17(20)21-9-14/h3-9,12H,10-11H2,1-2H3
InChIKeyWRRUZQHBRVFHNV-UHFFFAOYSA-N
XLogP3.98
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.26
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate?
The IUPAC name of [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate (CID 2364036) is [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate.
What is the SMILES notation for [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate?
The canonical SMILES for [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate is CC(C)N(Cc1ccccc1)C(=O)COC(=O)c1cnc(Cl)c(Cl)c1.
What is the InChIKey of [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate?
The InChIKey is WRRUZQHBRVFHNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2N2O3/c1-12(2)22(10-13-6-4-3-5-7-13)16(23)11-25-18(24)14-8-15(19)17(20)21-9-14/h3-9,12H,10-11H2,1-2H3.
What are the key properties of [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate?
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate has a molecular weight of 381.26 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate is sourced from PubChem (CID 2364036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).