N-(2-cyanoethyl)-3-(2,6-dichlorophenyl)-N-(3-methoxypropyl)-5-methyl-1,2-oxazole-4-carboxamide

C18H19Cl2N3O3 — CID 2804646

IUPACN-(2-cyanoethyl)-3-(2,6-dichlorophenyl)-N-(3-methoxypropyl)-5-methyl-1,2-oxazole-4-carboxamide
SMILESCOCCCN(CCC#N)C(=O)c1c(-c2c(Cl)cccc2Cl)noc1C
InChIInChI=1S/C18H19Cl2N3O3/c1-12-15(18(24)23(9-4-8-21)10-5-11-25-2)17(22-26-12)16-13(19)6-3-7-14(16)20/h3,6-7H,4-5,9-11H2,1-2H3
InChIKeyLQNBCBJYEOEPTL-UHFFFAOYSA-N
MW396.27 g/mol
LogP4.35
Rot. Bonds8

About N-(2-cyanoethyl)-3-(2,6-dichlorophenyl)-N-(3-methoxypropyl)-5-methyl-1,2-oxazole-4-carboxamide

N-(2-cyanoethyl)-3-(2,6-dichlorophenyl)-N-(3-methoxypropyl)-5-methyl-1,2-oxazole-4-carboxamide (PubChem CID 2804646) has the molecular formula C18H19Cl2N3O3 and a molecular weight of 396.27 g/mol. Its IUPAC name is N-(2-cyanoethyl)-3-(2,6-dichlorophenyl)-N-(3-methoxypropyl)-5-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-3-(2,6-dichlorophenyl)-N-(3-methoxypropyl)-5-methyl-1,2-oxazole-4-carboxamide
PubChem CID2804646
Molecular FormulaC18H19Cl2N3O3
Molecular Weight396.27 g/mol
Exact Mass395.08
IUPAC NameN-(2-cyanoethyl)-3-(2,6-dichlorophenyl)-N-(3-methoxypropyl)-5-methyl-1,2-oxazole-4-carboxamide
SMILESCOCCCN(CCC#N)C(=O)c1c(-c2c(Cl)cccc2Cl)noc1C
InChIInChI=1S/C18H19Cl2N3O3/c1-12-15(18(24)23(9-4-8-21)10-5-11-25-2)17(22-26-12)16-13(19)6-3-7-14(16)20/h3,6-7H,4-5,9-11H2,1-2H3
InChIKeyLQNBCBJYEOEPTL-UHFFFAOYSA-N
XLogP4.35
TPSA79.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.27
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-3-(2,6-dichlorophenyl)-N-(3-methoxypropyl)-5-methyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-(2-cyanoethyl)-3-(2,6-dichlorophenyl)-N-(3-methoxypropyl)-5-methyl-1,2-oxazole-4-carboxamide (CID 2804646) is N-(2-cyanoethyl)-3-(2,6-dichlorophenyl)-N-(3-methoxypropyl)-5-methyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-(2-cyanoethyl)-3-(2,6-dichlorophenyl)-N-(3-methoxypropyl)-5-methyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-(2-cyanoethyl)-3-(2,6-dichlorophenyl)-N-(3-methoxypropyl)-5-methyl-1,2-oxazole-4-carboxamide is COCCCN(CCC#N)C(=O)c1c(-c2c(Cl)cccc2Cl)noc1C.
What is the InChIKey of N-(2-cyanoethyl)-3-(2,6-dichlorophenyl)-N-(3-methoxypropyl)-5-methyl-1,2-oxazole-4-carboxamide?
The InChIKey is LQNBCBJYEOEPTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2N3O3/c1-12-15(18(24)23(9-4-8-21)10-5-11-25-2)17(22-26-12)16-13(19)6-3-7-14(16)20/h3,6-7H,4-5,9-11H2,1-2H3.
What are the key properties of N-(2-cyanoethyl)-3-(2,6-dichlorophenyl)-N-(3-methoxypropyl)-5-methyl-1,2-oxazole-4-carboxamide?
N-(2-cyanoethyl)-3-(2,6-dichlorophenyl)-N-(3-methoxypropyl)-5-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 396.27 g/mol, XLogP of 4.35, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-3-(2,6-dichlorophenyl)-N-(3-methoxypropyl)-5-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 2804646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).