(2R,3S)-N-[(3-cyanophenyl)methyl]-2-ethyl-N-methyloxane-3-carboxamide

C17H22N2O2 — CID 129492759

IUPAC(2R,3S)-N-[(3-cyanophenyl)methyl]-2-ethyl-N-methyloxane-3-carboxamide
SMILESCC[C@H]1OCCC[C@@H]1C(=O)N(C)Cc1cccc(C#N)c1
InChIInChI=1S/C17H22N2O2/c1-3-16-15(8-5-9-21-16)17(20)19(2)12-14-7-4-6-13(10-14)11-18/h4,6-7,10,15-16H,3,5,8-9,12H2,1-2H3/t15-,16+/m0/s1
InChIKeySFXCLGBJAKUDQS-JKSUJKDBSA-N
MW286.37 g/mol
LogP2.72
Rot. Bonds4

About (2R,3S)-N-[(3-cyanophenyl)methyl]-2-ethyl-N-methyloxane-3-carboxamide

(2R,3S)-N-[(3-cyanophenyl)methyl]-2-ethyl-N-methyloxane-3-carboxamide (PubChem CID 129492759) has the molecular formula C17H22N2O2 and a molecular weight of 286.37 g/mol. Its IUPAC name is (2R,3S)-N-[(3-cyanophenyl)methyl]-2-ethyl-N-methyloxane-3-carboxamide.

Molecular Properties

Compound Name(2R,3S)-N-[(3-cyanophenyl)methyl]-2-ethyl-N-methyloxane-3-carboxamide
PubChem CID129492759
Molecular FormulaC17H22N2O2
Molecular Weight286.37 g/mol
Exact Mass286.17
IUPAC Name(2R,3S)-N-[(3-cyanophenyl)methyl]-2-ethyl-N-methyloxane-3-carboxamide
SMILESCC[C@H]1OCCC[C@@H]1C(=O)N(C)Cc1cccc(C#N)c1
InChIInChI=1S/C17H22N2O2/c1-3-16-15(8-5-9-21-16)17(20)19(2)12-14-7-4-6-13(10-14)11-18/h4,6-7,10,15-16H,3,5,8-9,12H2,1-2H3/t15-,16+/m0/s1
InChIKeySFXCLGBJAKUDQS-JKSUJKDBSA-N
XLogP2.72
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-cyanophenyl)methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 54875201
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(2R)-N-[(3-cyanophenyl)methyl]-N-methylpyrrolidine-2-carboxamide
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N-[(3-cyanophenyl)methyl]-N-methyl-1,1-dioxothiane-2-carboxamide
CID 104519281
N-[(3-cyanophenyl)methyl]-N-methylazepane-2-carboxamide
CID 64561888
1-[(3-cyanophenyl)methyl]-1,3,3-trimethylurea
CID 112726627
N-[(3-cyanophenyl)methyl]-N-methylbenzamide
CID 47161976
N-[(3-cyanophenyl)methyl]-N-methylazepane-1-carboxamide
CID 79152015
2-chloro-N-[(3-cyanophenyl)methyl]-N-methylacetamide
CID 60949916
2-[(3-cyanophenyl)methyl-methylamino]-N-(oxan-4-yl)acetamide
CID 63099208
(2S,3S)-2-ethyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)oxane-3-carboxamide
CID 129479148
(2R,3R)-2-ethyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)oxane-3-carboxamide
CID 129479147

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-N-[(3-cyanophenyl)methyl]-2-ethyl-N-methyloxane-3-carboxamide?
The IUPAC name of (2R,3S)-N-[(3-cyanophenyl)methyl]-2-ethyl-N-methyloxane-3-carboxamide (CID 129492759) is (2R,3S)-N-[(3-cyanophenyl)methyl]-2-ethyl-N-methyloxane-3-carboxamide.
What is the SMILES notation for (2R,3S)-N-[(3-cyanophenyl)methyl]-2-ethyl-N-methyloxane-3-carboxamide?
The canonical SMILES for (2R,3S)-N-[(3-cyanophenyl)methyl]-2-ethyl-N-methyloxane-3-carboxamide is CC[C@H]1OCCC[C@@H]1C(=O)N(C)Cc1cccc(C#N)c1.
What is the InChIKey of (2R,3S)-N-[(3-cyanophenyl)methyl]-2-ethyl-N-methyloxane-3-carboxamide?
The InChIKey is SFXCLGBJAKUDQS-JKSUJKDBSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-3-16-15(8-5-9-21-16)17(20)19(2)12-14-7-4-6-13(10-14)11-18/h4,6-7,10,15-16H,3,5,8-9,12H2,1-2H3/t15-,16+/m0/s1.
What are the key properties of (2R,3S)-N-[(3-cyanophenyl)methyl]-2-ethyl-N-methyloxane-3-carboxamide?
(2R,3S)-N-[(3-cyanophenyl)methyl]-2-ethyl-N-methyloxane-3-carboxamide has a molecular weight of 286.37 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-N-[(3-cyanophenyl)methyl]-2-ethyl-N-methyloxane-3-carboxamide is sourced from PubChem (CID 129492759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).