N-[(2S,4R,6S)-2-(3-chloro-4-ethoxyphenyl)-6-ethyloxan-4-yl]acetamide

C17H24ClNO3 — CID 50954911

IUPACN-[(2S,4R,6S)-2-(3-chloro-4-ethoxyphenyl)-6-ethyloxan-4-yl]acetamide
SMILESCCOc1ccc([C@@H]2C[C@H](NC(C)=O)C[C@H](CC)O2)cc1Cl
InChIInChI=1S/C17H24ClNO3/c1-4-14-9-13(19-11(3)20)10-17(22-14)12-6-7-16(21-5-2)15(18)8-12/h6-8,13-14,17H,4-5,9-10H2,1-3H3,(H,19,20)/t13-,14+,17+/m1/s1
InChIKeyBOPVSBUFJBMWLW-KEYYUXOJSA-N
MW325.84 g/mol
LogP3.87
Rot. Bonds5

About N-[(2S,4R,6S)-2-(3-chloro-4-ethoxyphenyl)-6-ethyloxan-4-yl]acetamide

N-[(2S,4R,6S)-2-(3-chloro-4-ethoxyphenyl)-6-ethyloxan-4-yl]acetamide (PubChem CID 50954911) has the molecular formula C17H24ClNO3 and a molecular weight of 325.84 g/mol. Its IUPAC name is N-[(2S,4R,6S)-2-(3-chloro-4-ethoxyphenyl)-6-ethyloxan-4-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,4R,6S)-2-(3-chloro-4-ethoxyphenyl)-6-ethyloxan-4-yl]acetamide
PubChem CID50954911
Molecular FormulaC17H24ClNO3
Molecular Weight325.84 g/mol
Exact Mass325.14
IUPAC NameN-[(2S,4R,6S)-2-(3-chloro-4-ethoxyphenyl)-6-ethyloxan-4-yl]acetamide
SMILESCCOc1ccc([C@@H]2C[C@H](NC(C)=O)C[C@H](CC)O2)cc1Cl
InChIInChI=1S/C17H24ClNO3/c1-4-14-9-13(19-11(3)20)10-17(22-14)12-6-7-16(21-5-2)15(18)8-12/h6-8,13-14,17H,4-5,9-10H2,1-3H3,(H,19,20)/t13-,14+,17+/m1/s1
InChIKeyBOPVSBUFJBMWLW-KEYYUXOJSA-N
XLogP3.87
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.84
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,4R,6S)-2-(3-chloro-4-ethoxyphenyl)-6-ethyloxan-4-yl]acetamide?
The IUPAC name of N-[(2S,4R,6S)-2-(3-chloro-4-ethoxyphenyl)-6-ethyloxan-4-yl]acetamide (CID 50954911) is N-[(2S,4R,6S)-2-(3-chloro-4-ethoxyphenyl)-6-ethyloxan-4-yl]acetamide.
What is the SMILES notation for N-[(2S,4R,6S)-2-(3-chloro-4-ethoxyphenyl)-6-ethyloxan-4-yl]acetamide?
The canonical SMILES for N-[(2S,4R,6S)-2-(3-chloro-4-ethoxyphenyl)-6-ethyloxan-4-yl]acetamide is CCOc1ccc([C@@H]2C[C@H](NC(C)=O)C[C@H](CC)O2)cc1Cl.
What is the InChIKey of N-[(2S,4R,6S)-2-(3-chloro-4-ethoxyphenyl)-6-ethyloxan-4-yl]acetamide?
The InChIKey is BOPVSBUFJBMWLW-KEYYUXOJSA-N. The full InChI is InChI=1S/C17H24ClNO3/c1-4-14-9-13(19-11(3)20)10-17(22-14)12-6-7-16(21-5-2)15(18)8-12/h6-8,13-14,17H,4-5,9-10H2,1-3H3,(H,19,20)/t13-,14+,17+/m1/s1.
What are the key properties of N-[(2S,4R,6S)-2-(3-chloro-4-ethoxyphenyl)-6-ethyloxan-4-yl]acetamide?
N-[(2S,4R,6S)-2-(3-chloro-4-ethoxyphenyl)-6-ethyloxan-4-yl]acetamide has a molecular weight of 325.84 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,4R,6S)-2-(3-chloro-4-ethoxyphenyl)-6-ethyloxan-4-yl]acetamide is sourced from PubChem (CID 50954911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).