3-[(3-chlorophenyl)methyl]-N-(1,4-dioxan-2-ylmethyl)-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide

C17H21ClN2O4 — CID 45200128

IUPAC3-[(3-chlorophenyl)methyl]-N-(1,4-dioxan-2-ylmethyl)-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCN(CC1COCCO1)C(=O)C1CC(Cc2cccc(Cl)c2)=NO1
InChIInChI=1S/C17H21ClN2O4/c1-20(10-15-11-22-5-6-23-15)17(21)16-9-14(19-24-16)8-12-3-2-4-13(18)7-12/h2-4,7,15-16H,5-6,8-11H2,1H3
InChIKeyWADIIXZMVZTMPV-UHFFFAOYSA-N
MW352.82 g/mol
LogP1.90
Rot. Bonds5

About 3-[(3-chlorophenyl)methyl]-N-(1,4-dioxan-2-ylmethyl)-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide

3-[(3-chlorophenyl)methyl]-N-(1,4-dioxan-2-ylmethyl)-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 45200128) has the molecular formula C17H21ClN2O4 and a molecular weight of 352.82 g/mol. Its IUPAC name is 3-[(3-chlorophenyl)methyl]-N-(1,4-dioxan-2-ylmethyl)-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name3-[(3-chlorophenyl)methyl]-N-(1,4-dioxan-2-ylmethyl)-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID45200128
Molecular FormulaC17H21ClN2O4
Molecular Weight352.82 g/mol
Exact Mass352.12
IUPAC Name3-[(3-chlorophenyl)methyl]-N-(1,4-dioxan-2-ylmethyl)-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCN(CC1COCCO1)C(=O)C1CC(Cc2cccc(Cl)c2)=NO1
InChIInChI=1S/C17H21ClN2O4/c1-20(10-15-11-22-5-6-23-15)17(21)16-9-14(19-24-16)8-12-3-2-4-13(18)7-12/h2-4,7,15-16H,5-6,8-11H2,1H3
InChIKeyWADIIXZMVZTMPV-UHFFFAOYSA-N
XLogP1.90
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.82
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-chlorophenyl)methyl]-N-(1,4-dioxan-2-ylmethyl)-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of 3-[(3-chlorophenyl)methyl]-N-(1,4-dioxan-2-ylmethyl)-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 45200128) is 3-[(3-chlorophenyl)methyl]-N-(1,4-dioxan-2-ylmethyl)-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for 3-[(3-chlorophenyl)methyl]-N-(1,4-dioxan-2-ylmethyl)-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for 3-[(3-chlorophenyl)methyl]-N-(1,4-dioxan-2-ylmethyl)-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide is CN(CC1COCCO1)C(=O)C1CC(Cc2cccc(Cl)c2)=NO1.
What is the InChIKey of 3-[(3-chlorophenyl)methyl]-N-(1,4-dioxan-2-ylmethyl)-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is WADIIXZMVZTMPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O4/c1-20(10-15-11-22-5-6-23-15)17(21)16-9-14(19-24-16)8-12-3-2-4-13(18)7-12/h2-4,7,15-16H,5-6,8-11H2,1H3.
What are the key properties of 3-[(3-chlorophenyl)methyl]-N-(1,4-dioxan-2-ylmethyl)-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide?
3-[(3-chlorophenyl)methyl]-N-(1,4-dioxan-2-ylmethyl)-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 352.82 g/mol, XLogP of 1.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chlorophenyl)methyl]-N-(1,4-dioxan-2-ylmethyl)-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 45200128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).