N-(4-chloro-2,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

C16H17ClN2O4 — CID 3245608

IUPACN-(4-chloro-2,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESCOc1cc(NC(=O)c2noc3c2CCCC3)c(OC)cc1Cl
InChIInChI=1S/C16H17ClN2O4/c1-21-13-8-11(14(22-2)7-10(13)17)18-16(20)15-9-5-3-4-6-12(9)23-19-15/h7-8H,3-6H2,1-2H3,(H,18,20)
InChIKeyPRCSASUCOBDGGH-UHFFFAOYSA-N
MW336.78 g/mol
LogP3.48
Rot. Bonds4

About N-(4-chloro-2,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

N-(4-chloro-2,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (PubChem CID 3245608) has the molecular formula C16H17ClN2O4 and a molecular weight of 336.78 g/mol. Its IUPAC name is N-(4-chloro-2,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.

Molecular Properties

Compound NameN-(4-chloro-2,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
PubChem CID3245608
Molecular FormulaC16H17ClN2O4
Molecular Weight336.78 g/mol
Exact Mass336.09
IUPAC NameN-(4-chloro-2,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESCOc1cc(NC(=O)c2noc3c2CCCC3)c(OC)cc1Cl
InChIInChI=1S/C16H17ClN2O4/c1-21-13-8-11(14(22-2)7-10(13)17)18-16(20)15-9-5-3-4-6-12(9)23-19-15/h7-8H,3-6H2,1-2H3,(H,18,20)
InChIKeyPRCSASUCOBDGGH-UHFFFAOYSA-N
XLogP3.48
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.78
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-chloro-2,5-dimethoxyphenyl)-5-cyclopropyl-3-isoxazolecarboxamide
CID 6619100
N-(4-chloro-2,5-dimethoxyphenyl)-5-(propan-2-yl)-1,2-oxazole-3-carboxamide
CID 9550420
N-(5-chloro-2-methoxyphenyl)-5-phenyl-1,2-oxazole-3-carboxamide
CID 1093727
N-(4-chloro-2,5-dimethoxyphenyl)-3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 1129479
N-(4-chloro-2,5-dimethoxyphenyl)-3-(2,6-dichlorophenyl)-5-methylisoxazole-4-carboxamide
CID 1050479
N-(4-chloro-2,5-dimethoxyphenyl)-5,6-dihydro-4H-cyclopenta[d]isoxazole-3-carboxamide
CID 3238190
N-(5-chloro-2-methoxyphenyl)-4,5,6,7-tetrahydro-1,2-benzisoxazole-3-carboxamide
CID 4048569
N-(4-chloro-2,5-dimethoxyphenyl)-5-propyl-3-isoxazolecarboxamide
CID 5307721
N-(4-chloro-2,5-dimethoxyphenyl)-5-(2-methylpropyl)-1,2-oxazole-3-carboxamide
CID 5309288
N-(3-chloro-4-methoxyphenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 16023566
N-(4-chloro-2,5-dimethoxyphenyl)-5-methyl-4-nitro-1,2-oxazole-3-carboxamide
CID 20864729
N-(4-chloro-2,5-dimethoxyphenyl)(5-methyl(4,5,6,7-tetrahydrobenzo[2,1-d]isoxaz ol-3-yl))carboxamide
CID 16023562

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The IUPAC name of N-(4-chloro-2,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (CID 3245608) is N-(4-chloro-2,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.
What is the SMILES notation for N-(4-chloro-2,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The canonical SMILES for N-(4-chloro-2,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is COc1cc(NC(=O)c2noc3c2CCCC3)c(OC)cc1Cl.
What is the InChIKey of N-(4-chloro-2,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The InChIKey is PRCSASUCOBDGGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O4/c1-21-13-8-11(14(22-2)7-10(13)17)18-16(20)15-9-5-3-4-6-12(9)23-19-15/h7-8H,3-6H2,1-2H3,(H,18,20).
What are the key properties of N-(4-chloro-2,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
N-(4-chloro-2,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide has a molecular weight of 336.78 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is sourced from PubChem (CID 3245608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).