2-(1,2-benzoxazol-3-yl)-N-(2-chloro-3-methoxypropyl)-N-methylacetamide

C14H17ClN2O3 — CID 63398289

IUPAC2-(1,2-benzoxazol-3-yl)-N-(2-chloro-3-methoxypropyl)-N-methylacetamide
SMILESCOCC(Cl)CN(C)C(=O)Cc1noc2ccccc12
InChIInChI=1S/C14H17ClN2O3/c1-17(8-10(15)9-19-2)14(18)7-12-11-5-3-4-6-13(11)20-16-12/h3-6,10H,7-9H2,1-2H3
InChIKeyNTROSPDPFHPXRQ-UHFFFAOYSA-N
MW296.75 g/mol
LogP2.08
Rot. Bonds6

About 2-(1,2-benzoxazol-3-yl)-N-(2-chloro-3-methoxypropyl)-N-methylacetamide

2-(1,2-benzoxazol-3-yl)-N-(2-chloro-3-methoxypropyl)-N-methylacetamide (PubChem CID 63398289) has the molecular formula C14H17ClN2O3 and a molecular weight of 296.75 g/mol. Its IUPAC name is 2-(1,2-benzoxazol-3-yl)-N-(2-chloro-3-methoxypropyl)-N-methylacetamide.

Molecular Properties

Compound Name2-(1,2-benzoxazol-3-yl)-N-(2-chloro-3-methoxypropyl)-N-methylacetamide
PubChem CID63398289
Molecular FormulaC14H17ClN2O3
Molecular Weight296.75 g/mol
Exact Mass296.09
IUPAC Name2-(1,2-benzoxazol-3-yl)-N-(2-chloro-3-methoxypropyl)-N-methylacetamide
SMILESCOCC(Cl)CN(C)C(=O)Cc1noc2ccccc12
InChIInChI=1S/C14H17ClN2O3/c1-17(8-10(15)9-19-2)14(18)7-12-11-5-3-4-6-13(11)20-16-12/h3-6,10H,7-9H2,1-2H3
InChIKeyNTROSPDPFHPXRQ-UHFFFAOYSA-N
XLogP2.08
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.75
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(1,2-benzoxazol-3-yl)-N-(2-chloro-3-methoxypropyl)-N-methylacetamide?
The IUPAC name of 2-(1,2-benzoxazol-3-yl)-N-(2-chloro-3-methoxypropyl)-N-methylacetamide (CID 63398289) is 2-(1,2-benzoxazol-3-yl)-N-(2-chloro-3-methoxypropyl)-N-methylacetamide.
What is the SMILES notation for 2-(1,2-benzoxazol-3-yl)-N-(2-chloro-3-methoxypropyl)-N-methylacetamide?
The canonical SMILES for 2-(1,2-benzoxazol-3-yl)-N-(2-chloro-3-methoxypropyl)-N-methylacetamide is COCC(Cl)CN(C)C(=O)Cc1noc2ccccc12.
What is the InChIKey of 2-(1,2-benzoxazol-3-yl)-N-(2-chloro-3-methoxypropyl)-N-methylacetamide?
The InChIKey is NTROSPDPFHPXRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O3/c1-17(8-10(15)9-19-2)14(18)7-12-11-5-3-4-6-13(11)20-16-12/h3-6,10H,7-9H2,1-2H3.
What are the key properties of 2-(1,2-benzoxazol-3-yl)-N-(2-chloro-3-methoxypropyl)-N-methylacetamide?
2-(1,2-benzoxazol-3-yl)-N-(2-chloro-3-methoxypropyl)-N-methylacetamide has a molecular weight of 296.75 g/mol, XLogP of 2.08, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-benzoxazol-3-yl)-N-(2-chloro-3-methoxypropyl)-N-methylacetamide is sourced from PubChem (CID 63398289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).