(2S)-N'-cyano-2-(2-methoxyphenyl)-N'-methylpentanediamide

C14H17N3O3 — CID 173204733

IUPAC(2S)-N'-cyano-2-(2-methoxyphenyl)-N'-methylpentanediamide
SMILESCOc1ccccc1[C@H](CCC(=O)N(C)C#N)C(N)=O
InChIInChI=1S/C14H17N3O3/c1-17(9-15)13(18)8-7-11(14(16)19)10-5-3-4-6-12(10)20-2/h3-6,11H,7-8H2,1-2H3,(H2,16,19)/t11-/m0/s1
InChIKeyBPVKWTDFKDJMCC-NSHDSACASA-N
MW275.31 g/mol
LogP0.98
Rot. Bonds6

About (2S)-N'-cyano-2-(2-methoxyphenyl)-N'-methylpentanediamide

(2S)-N'-cyano-2-(2-methoxyphenyl)-N'-methylpentanediamide (PubChem CID 173204733) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is (2S)-N'-cyano-2-(2-methoxyphenyl)-N'-methylpentanediamide.

Molecular Properties

Compound Name(2S)-N'-cyano-2-(2-methoxyphenyl)-N'-methylpentanediamide
PubChem CID173204733
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name(2S)-N'-cyano-2-(2-methoxyphenyl)-N'-methylpentanediamide
SMILESCOc1ccccc1[C@H](CCC(=O)N(C)C#N)C(N)=O
InChIInChI=1S/C14H17N3O3/c1-17(9-15)13(18)8-7-11(14(16)19)10-5-3-4-6-12(10)20-2/h3-6,11H,7-8H2,1-2H3,(H2,16,19)/t11-/m0/s1
InChIKeyBPVKWTDFKDJMCC-NSHDSACASA-N
XLogP0.98
TPSA96.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N'-cyano-2-(2-methoxyphenyl)-N'-methylpentanediamide?
The IUPAC name of (2S)-N'-cyano-2-(2-methoxyphenyl)-N'-methylpentanediamide (CID 173204733) is (2S)-N'-cyano-2-(2-methoxyphenyl)-N'-methylpentanediamide.
What is the SMILES notation for (2S)-N'-cyano-2-(2-methoxyphenyl)-N'-methylpentanediamide?
The canonical SMILES for (2S)-N'-cyano-2-(2-methoxyphenyl)-N'-methylpentanediamide is COc1ccccc1[C@H](CCC(=O)N(C)C#N)C(N)=O.
What is the InChIKey of (2S)-N'-cyano-2-(2-methoxyphenyl)-N'-methylpentanediamide?
The InChIKey is BPVKWTDFKDJMCC-NSHDSACASA-N. The full InChI is InChI=1S/C14H17N3O3/c1-17(9-15)13(18)8-7-11(14(16)19)10-5-3-4-6-12(10)20-2/h3-6,11H,7-8H2,1-2H3,(H2,16,19)/t11-/m0/s1.
What are the key properties of (2S)-N'-cyano-2-(2-methoxyphenyl)-N'-methylpentanediamide?
(2S)-N'-cyano-2-(2-methoxyphenyl)-N'-methylpentanediamide has a molecular weight of 275.31 g/mol, XLogP of 0.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N'-cyano-2-(2-methoxyphenyl)-N'-methylpentanediamide is sourced from PubChem (CID 173204733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).