2-chloro-N-[2-methyl-5-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)phenyl]propanamide

C17H19ClN2O2 — CID 46101172

IUPAC2-chloro-N-[2-methyl-5-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)phenyl]propanamide
SMILESCc1ccc(-c2onc3c2CCCC3)cc1NC(=O)C(C)Cl
InChIInChI=1S/C17H19ClN2O2/c1-10-7-8-12(9-15(10)19-17(21)11(2)18)16-13-5-3-4-6-14(13)20-22-16/h7-9,11H,3-6H2,1-2H3,(H,19,21)
InChIKeySRPAKAQPBGVGIN-UHFFFAOYSA-N
MW318.80 g/mol
LogP4.09
Rot. Bonds3

About 2-chloro-N-[2-methyl-5-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)phenyl]propanamide

2-chloro-N-[2-methyl-5-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)phenyl]propanamide (PubChem CID 46101172) has the molecular formula C17H19ClN2O2 and a molecular weight of 318.80 g/mol. Its IUPAC name is 2-chloro-N-[2-methyl-5-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)phenyl]propanamide.

Molecular Properties

Compound Name2-chloro-N-[2-methyl-5-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)phenyl]propanamide
PubChem CID46101172
Molecular FormulaC17H19ClN2O2
Molecular Weight318.80 g/mol
Exact Mass318.11
IUPAC Name2-chloro-N-[2-methyl-5-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)phenyl]propanamide
SMILESCc1ccc(-c2onc3c2CCCC3)cc1NC(=O)C(C)Cl
InChIInChI=1S/C17H19ClN2O2/c1-10-7-8-12(9-15(10)19-17(21)11(2)18)16-13-5-3-4-6-14(13)20-22-16/h7-9,11H,3-6H2,1-2H3,(H,19,21)
InChIKeySRPAKAQPBGVGIN-UHFFFAOYSA-N
XLogP4.09
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.80
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-methyl-5-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)phenyl]propanamide?
The IUPAC name of 2-chloro-N-[2-methyl-5-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)phenyl]propanamide (CID 46101172) is 2-chloro-N-[2-methyl-5-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)phenyl]propanamide.
What is the SMILES notation for 2-chloro-N-[2-methyl-5-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)phenyl]propanamide?
The canonical SMILES for 2-chloro-N-[2-methyl-5-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)phenyl]propanamide is Cc1ccc(-c2onc3c2CCCC3)cc1NC(=O)C(C)Cl.
What is the InChIKey of 2-chloro-N-[2-methyl-5-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)phenyl]propanamide?
The InChIKey is SRPAKAQPBGVGIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O2/c1-10-7-8-12(9-15(10)19-17(21)11(2)18)16-13-5-3-4-6-14(13)20-22-16/h7-9,11H,3-6H2,1-2H3,(H,19,21).
What are the key properties of 2-chloro-N-[2-methyl-5-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)phenyl]propanamide?
2-chloro-N-[2-methyl-5-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)phenyl]propanamide has a molecular weight of 318.80 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-methyl-5-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)phenyl]propanamide is sourced from PubChem (CID 46101172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).