2-(4-chlorophenoxy)-2-methyl-N-(2-methyl-3a,7a-dihydro-1,3-benzoxazol-4-yl)propanamide

C18H19ClN2O3 — CID 90160304

IUPAC2-(4-chlorophenoxy)-2-methyl-N-(2-methyl-3a,7a-dihydro-1,3-benzoxazol-4-yl)propanamide
SMILESCC1=NC2C(NC(=O)C(C)(C)Oc3ccc(Cl)cc3)=CC=CC2O1
InChIInChI=1S/C18H19ClN2O3/c1-11-20-16-14(5-4-6-15(16)23-11)21-17(22)18(2,3)24-13-9-7-12(19)8-10-13/h4-10,15-16H,1-3H3,(H,21,22)
InChIKeyUUMQUVOIFWHCPS-UHFFFAOYSA-N
MW346.81 g/mol
LogP3.25
Rot. Bonds4

About 2-(4-chlorophenoxy)-2-methyl-N-(2-methyl-3a,7a-dihydro-1,3-benzoxazol-4-yl)propanamide

2-(4-chlorophenoxy)-2-methyl-N-(2-methyl-3a,7a-dihydro-1,3-benzoxazol-4-yl)propanamide (PubChem CID 90160304) has the molecular formula C18H19ClN2O3 and a molecular weight of 346.81 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-2-methyl-N-(2-methyl-3a,7a-dihydro-1,3-benzoxazol-4-yl)propanamide.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-2-methyl-N-(2-methyl-3a,7a-dihydro-1,3-benzoxazol-4-yl)propanamide
PubChem CID90160304
Molecular FormulaC18H19ClN2O3
Molecular Weight346.81 g/mol
Exact Mass346.11
IUPAC Name2-(4-chlorophenoxy)-2-methyl-N-(2-methyl-3a,7a-dihydro-1,3-benzoxazol-4-yl)propanamide
SMILESCC1=NC2C(NC(=O)C(C)(C)Oc3ccc(Cl)cc3)=CC=CC2O1
InChIInChI=1S/C18H19ClN2O3/c1-11-20-16-14(5-4-6-15(16)23-11)21-17(22)18(2,3)24-13-9-7-12(19)8-10-13/h4-10,15-16H,1-3H3,(H,21,22)
InChIKeyUUMQUVOIFWHCPS-UHFFFAOYSA-N
XLogP3.25
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.81
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-2-methyl-N-(2-methyl-3a,7a-dihydro-1,3-benzoxazol-4-yl)propanamide?
The IUPAC name of 2-(4-chlorophenoxy)-2-methyl-N-(2-methyl-3a,7a-dihydro-1,3-benzoxazol-4-yl)propanamide (CID 90160304) is 2-(4-chlorophenoxy)-2-methyl-N-(2-methyl-3a,7a-dihydro-1,3-benzoxazol-4-yl)propanamide.
What is the SMILES notation for 2-(4-chlorophenoxy)-2-methyl-N-(2-methyl-3a,7a-dihydro-1,3-benzoxazol-4-yl)propanamide?
The canonical SMILES for 2-(4-chlorophenoxy)-2-methyl-N-(2-methyl-3a,7a-dihydro-1,3-benzoxazol-4-yl)propanamide is CC1=NC2C(NC(=O)C(C)(C)Oc3ccc(Cl)cc3)=CC=CC2O1.
What is the InChIKey of 2-(4-chlorophenoxy)-2-methyl-N-(2-methyl-3a,7a-dihydro-1,3-benzoxazol-4-yl)propanamide?
The InChIKey is UUMQUVOIFWHCPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O3/c1-11-20-16-14(5-4-6-15(16)23-11)21-17(22)18(2,3)24-13-9-7-12(19)8-10-13/h4-10,15-16H,1-3H3,(H,21,22).
What are the key properties of 2-(4-chlorophenoxy)-2-methyl-N-(2-methyl-3a,7a-dihydro-1,3-benzoxazol-4-yl)propanamide?
2-(4-chlorophenoxy)-2-methyl-N-(2-methyl-3a,7a-dihydro-1,3-benzoxazol-4-yl)propanamide has a molecular weight of 346.81 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-2-methyl-N-(2-methyl-3a,7a-dihydro-1,3-benzoxazol-4-yl)propanamide is sourced from PubChem (CID 90160304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).