(2S,3S)-N-(2-cyano-4-ethylphenyl)-2-ethyloxane-3-carboxamide

C17H22N2O2 — CID 125419464

IUPAC(2S,3S)-N-(2-cyano-4-ethylphenyl)-2-ethyloxane-3-carboxamide
SMILESCCc1ccc(NC(=O)[C@H]2CCCO[C@H]2CC)c(C#N)c1
InChIInChI=1S/C17H22N2O2/c1-3-12-7-8-15(13(10-12)11-18)19-17(20)14-6-5-9-21-16(14)4-2/h7-8,10,14,16H,3-6,9H2,1-2H3,(H,19,20)/t14-,16-/m0/s1
InChIKeySKNUKRCXNCJSMC-HOCLYGCPSA-N
MW286.38 g/mol
LogP3.26
Rot. Bonds4

About (2S,3S)-N-(2-cyano-4-ethylphenyl)-2-ethyloxane-3-carboxamide

(2S,3S)-N-(2-cyano-4-ethylphenyl)-2-ethyloxane-3-carboxamide (PubChem CID 125419464) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is (2S,3S)-N-(2-cyano-4-ethylphenyl)-2-ethyloxane-3-carboxamide.

Molecular Properties

Compound Name(2S,3S)-N-(2-cyano-4-ethylphenyl)-2-ethyloxane-3-carboxamide
PubChem CID125419464
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Name(2S,3S)-N-(2-cyano-4-ethylphenyl)-2-ethyloxane-3-carboxamide
SMILESCCc1ccc(NC(=O)[C@H]2CCCO[C@H]2CC)c(C#N)c1
InChIInChI=1S/C17H22N2O2/c1-3-12-7-8-15(13(10-12)11-18)19-17(20)14-6-5-9-21-16(14)4-2/h7-8,10,14,16H,3-6,9H2,1-2H3,(H,19,20)/t14-,16-/m0/s1
InChIKeySKNUKRCXNCJSMC-HOCLYGCPSA-N
XLogP3.26
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-(2-cyano-4-ethylphenyl)-2-ethyloxane-3-carboxamide?
The IUPAC name of (2S,3S)-N-(2-cyano-4-ethylphenyl)-2-ethyloxane-3-carboxamide (CID 125419464) is (2S,3S)-N-(2-cyano-4-ethylphenyl)-2-ethyloxane-3-carboxamide.
What is the SMILES notation for (2S,3S)-N-(2-cyano-4-ethylphenyl)-2-ethyloxane-3-carboxamide?
The canonical SMILES for (2S,3S)-N-(2-cyano-4-ethylphenyl)-2-ethyloxane-3-carboxamide is CCc1ccc(NC(=O)[C@H]2CCCO[C@H]2CC)c(C#N)c1.
What is the InChIKey of (2S,3S)-N-(2-cyano-4-ethylphenyl)-2-ethyloxane-3-carboxamide?
The InChIKey is SKNUKRCXNCJSMC-HOCLYGCPSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-3-12-7-8-15(13(10-12)11-18)19-17(20)14-6-5-9-21-16(14)4-2/h7-8,10,14,16H,3-6,9H2,1-2H3,(H,19,20)/t14-,16-/m0/s1.
What are the key properties of (2S,3S)-N-(2-cyano-4-ethylphenyl)-2-ethyloxane-3-carboxamide?
(2S,3S)-N-(2-cyano-4-ethylphenyl)-2-ethyloxane-3-carboxamide has a molecular weight of 286.38 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-(2-cyano-4-ethylphenyl)-2-ethyloxane-3-carboxamide is sourced from PubChem (CID 125419464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).