(3S)-N-(2-cyano-5-methylphenyl)-N-propan-2-yloxane-3-carboxamide

C17H22N2O2 — CID 164638613

IUPAC(3S)-N-(2-cyano-5-methylphenyl)-N-propan-2-yloxane-3-carboxamide
SMILESCc1ccc(C#N)c(N(C(=O)[C@H]2CCCOC2)C(C)C)c1
InChIInChI=1S/C17H22N2O2/c1-12(2)19(17(20)15-5-4-8-21-11-15)16-9-13(3)6-7-14(16)10-18/h6-7,9,12,15H,4-5,8,11H2,1-3H3/t15-/m0/s1
InChIKeyXNRKJRYUUBLVQZ-HNNXBMFYSA-N
MW286.38 g/mol
LogP3.03
Rot. Bonds3

About (3S)-N-(2-cyano-5-methylphenyl)-N-propan-2-yloxane-3-carboxamide

(3S)-N-(2-cyano-5-methylphenyl)-N-propan-2-yloxane-3-carboxamide (PubChem CID 164638613) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is (3S)-N-(2-cyano-5-methylphenyl)-N-propan-2-yloxane-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(2-cyano-5-methylphenyl)-N-propan-2-yloxane-3-carboxamide
PubChem CID164638613
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Name(3S)-N-(2-cyano-5-methylphenyl)-N-propan-2-yloxane-3-carboxamide
SMILESCc1ccc(C#N)c(N(C(=O)[C@H]2CCCOC2)C(C)C)c1
InChIInChI=1S/C17H22N2O2/c1-12(2)19(17(20)15-5-4-8-21-11-15)16-9-13(3)6-7-14(16)10-18/h6-7,9,12,15H,4-5,8,11H2,1-3H3/t15-/m0/s1
InChIKeyXNRKJRYUUBLVQZ-HNNXBMFYSA-N
XLogP3.03
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-(2-cyano-5-methylphenyl)-N-propan-2-yloxane-3-carboxamide?
The IUPAC name of (3S)-N-(2-cyano-5-methylphenyl)-N-propan-2-yloxane-3-carboxamide (CID 164638613) is (3S)-N-(2-cyano-5-methylphenyl)-N-propan-2-yloxane-3-carboxamide.
What is the SMILES notation for (3S)-N-(2-cyano-5-methylphenyl)-N-propan-2-yloxane-3-carboxamide?
The canonical SMILES for (3S)-N-(2-cyano-5-methylphenyl)-N-propan-2-yloxane-3-carboxamide is Cc1ccc(C#N)c(N(C(=O)[C@H]2CCCOC2)C(C)C)c1.
What is the InChIKey of (3S)-N-(2-cyano-5-methylphenyl)-N-propan-2-yloxane-3-carboxamide?
The InChIKey is XNRKJRYUUBLVQZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-12(2)19(17(20)15-5-4-8-21-11-15)16-9-13(3)6-7-14(16)10-18/h6-7,9,12,15H,4-5,8,11H2,1-3H3/t15-/m0/s1.
What are the key properties of (3S)-N-(2-cyano-5-methylphenyl)-N-propan-2-yloxane-3-carboxamide?
(3S)-N-(2-cyano-5-methylphenyl)-N-propan-2-yloxane-3-carboxamide has a molecular weight of 286.38 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(2-cyano-5-methylphenyl)-N-propan-2-yloxane-3-carboxamide is sourced from PubChem (CID 164638613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).