(2S)-2,3-dimethyl-N-(pyridin-4-ylmethyl)butanamide;ethane;molecular hydrogen

C14H26N2O — CID 143277001

IUPAC(2S)-2,3-dimethyl-N-(pyridin-4-ylmethyl)butanamide;ethane;molecular hydrogen
SMILESCC.CC(C)[C@H](C)C(=O)NCc1ccncc1.[H][H]
InChIInChI=1S/C12H18N2O.C2H6.H2/c1-9(2)10(3)12(15)14-8-11-4-6-13-7-5-11;1-2;/h4-7,9-10H,8H2,1-3H3,(H,14,15);1-2H3;1H/t10-;;/m0../s1
InChIKeyJLGGISOTYHPTKT-XRIOVQLTSA-N
MW238.38 g/mol
LogP3.26
Rot. Bonds4

About (2S)-2,3-dimethyl-N-(pyridin-4-ylmethyl)butanamide;ethane;molecular hydrogen

(2S)-2,3-dimethyl-N-(pyridin-4-ylmethyl)butanamide;ethane;molecular hydrogen (PubChem CID 143277001) has the molecular formula C14H26N2O and a molecular weight of 238.38 g/mol. Its IUPAC name is (2S)-2,3-dimethyl-N-(pyridin-4-ylmethyl)butanamide;ethane;molecular hydrogen.

Molecular Properties

Compound Name(2S)-2,3-dimethyl-N-(pyridin-4-ylmethyl)butanamide;ethane;molecular hydrogen
PubChem CID143277001
Molecular FormulaC14H26N2O
Molecular Weight238.38 g/mol
Exact Mass238.20
IUPAC Name(2S)-2,3-dimethyl-N-(pyridin-4-ylmethyl)butanamide;ethane;molecular hydrogen
SMILESCC.CC(C)[C@H](C)C(=O)NCc1ccncc1.[H][H]
InChIInChI=1S/C12H18N2O.C2H6.H2/c1-9(2)10(3)12(15)14-8-11-4-6-13-7-5-11;1-2;/h4-7,9-10H,8H2,1-3H3,(H,14,15);1-2H3;1H/t10-;;/m0../s1
InChIKeyJLGGISOTYHPTKT-XRIOVQLTSA-N
XLogP3.26
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.38
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-amino-3,3-dimethyl-N-(pyridin-4-ylmethyl)butanamide
CID 61148496
2-amino-4-methyl-N-(pyridin-4-ylmethyl)pentanamide
CID 43107780
N-(pyridin-4-ylmethyl)-2-pyrimidin-2-ylsulfanylpropanamide
CID 47408950
ethane;pyridin-4-ylmethylurea
CID 144877282
3-cyano-2-methyl-N-(pyridin-4-ylmethyl)propanamide
CID 82112575
(2S)-2-phenoxy-N-(pyridin-4-ylmethyl)propanamide
CID 670240
N-[(2S)-3-methyl-1-[[4-[[[(2R)-3-methyl-2-(pyridine-4-carbonylamino)butanoyl]amino]methyl]phenyl]methylamino]-1-oxobutan-2-yl]pyridine-4-carboxamide
CID 90148624
tert-butyl N-[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]carbamate
CID 14774475
N'-propan-2-yl-N-(pyridin-4-ylmethyl)propanediamide
CID 108940811
N-[1-oxo-1-(pyridin-4-ylmethylamino)propan-2-yl]benzamide
CID 10107876
2-(4-methylphenoxy)-N-(pyridin-4-ylmethyl)propanamide
CID 6490042
(2S)-2-benzyl-3-methyl-N-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]butanamide
CID 97215411

Frequently Asked Questions

What is the IUPAC name of (2S)-2,3-dimethyl-N-(pyridin-4-ylmethyl)butanamide;ethane;molecular hydrogen?
The IUPAC name of (2S)-2,3-dimethyl-N-(pyridin-4-ylmethyl)butanamide;ethane;molecular hydrogen (CID 143277001) is (2S)-2,3-dimethyl-N-(pyridin-4-ylmethyl)butanamide;ethane;molecular hydrogen.
What is the SMILES notation for (2S)-2,3-dimethyl-N-(pyridin-4-ylmethyl)butanamide;ethane;molecular hydrogen?
The canonical SMILES for (2S)-2,3-dimethyl-N-(pyridin-4-ylmethyl)butanamide;ethane;molecular hydrogen is CC.CC(C)[C@H](C)C(=O)NCc1ccncc1.[H][H].
What is the InChIKey of (2S)-2,3-dimethyl-N-(pyridin-4-ylmethyl)butanamide;ethane;molecular hydrogen?
The InChIKey is JLGGISOTYHPTKT-XRIOVQLTSA-N. The full InChI is InChI=1S/C12H18N2O.C2H6.H2/c1-9(2)10(3)12(15)14-8-11-4-6-13-7-5-11;1-2;/h4-7,9-10H,8H2,1-3H3,(H,14,15);1-2H3;1H/t10-;;/m0../s1.
What are the key properties of (2S)-2,3-dimethyl-N-(pyridin-4-ylmethyl)butanamide;ethane;molecular hydrogen?
(2S)-2,3-dimethyl-N-(pyridin-4-ylmethyl)butanamide;ethane;molecular hydrogen has a molecular weight of 238.38 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,3-dimethyl-N-(pyridin-4-ylmethyl)butanamide;ethane;molecular hydrogen is sourced from PubChem (CID 143277001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).