toluene;N,N,6-trimethylpyridine-3-carboxamide;hydrate

C16H22N2O2 — CID 159310249

IUPACtoluene;N,N,6-trimethylpyridine-3-carboxamide;hydrate
SMILESCc1ccc(C(=O)N(C)C)cn1.Cc1ccccc1.O
InChIInChI=1S/C9H12N2O.C7H8.H2O/c1-7-4-5-8(6-10-7)9(12)11(2)3;1-7-5-3-2-4-6-7;/h4-6H,1-3H3;2-6H,1H3;1H2
InChIKeyVIIVAKPMAJHQPL-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.26
Rot. Bonds1

About toluene;N,N,6-trimethylpyridine-3-carboxamide;hydrate

toluene;N,N,6-trimethylpyridine-3-carboxamide;hydrate (PubChem CID 159310249) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is toluene;N,N,6-trimethylpyridine-3-carboxamide;hydrate.

Molecular Properties

Compound Nametoluene;N,N,6-trimethylpyridine-3-carboxamide;hydrate
PubChem CID159310249
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Nametoluene;N,N,6-trimethylpyridine-3-carboxamide;hydrate
SMILESCc1ccc(C(=O)N(C)C)cn1.Cc1ccccc1.O
InChIInChI=1S/C9H12N2O.C7H8.H2O/c1-7-4-5-8(6-10-7)9(12)11(2)3;1-7-5-3-2-4-6-7;/h4-6H,1-3H3;2-6H,1H3;1H2
InChIKeyVIIVAKPMAJHQPL-UHFFFAOYSA-N
XLogP2.26
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Disopyramide
CID 3114
N,N-Diethylnicotinamide
CID 5497
1-Methylnicotinamide
CID 457
Phenyl-3-pyridinylmethanone
CID 21540
Vamicamide
CID 65967
Soticlestat
CID 73437845
6-(Phenylamino)-5,8-quinolinedione
CID 3976
3-Acetyl-6-methylpyridine
CID 95292
4-Phenyl-1-(pyridine-3-carbonyl)pyrrolidin-2-one
CID 3071506
Nicotinanilide
CID 74463
Disopyramide, (R)-
CID 156294
(2E)-N-hydroxy-3-(1-methyl-4-(phenylacetyl)-1H-pyrrol-2-yl)prop-2-enamide
CID 10379137

Frequently Asked Questions

What is the IUPAC name of toluene;N,N,6-trimethylpyridine-3-carboxamide;hydrate?
The IUPAC name of toluene;N,N,6-trimethylpyridine-3-carboxamide;hydrate (CID 159310249) is toluene;N,N,6-trimethylpyridine-3-carboxamide;hydrate.
What is the SMILES notation for toluene;N,N,6-trimethylpyridine-3-carboxamide;hydrate?
The canonical SMILES for toluene;N,N,6-trimethylpyridine-3-carboxamide;hydrate is Cc1ccc(C(=O)N(C)C)cn1.Cc1ccccc1.O.
What is the InChIKey of toluene;N,N,6-trimethylpyridine-3-carboxamide;hydrate?
The InChIKey is VIIVAKPMAJHQPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O.C7H8.H2O/c1-7-4-5-8(6-10-7)9(12)11(2)3;1-7-5-3-2-4-6-7;/h4-6H,1-3H3;2-6H,1H3;1H2.
What are the key properties of toluene;N,N,6-trimethylpyridine-3-carboxamide;hydrate?
toluene;N,N,6-trimethylpyridine-3-carboxamide;hydrate has a molecular weight of 274.36 g/mol, XLogP of 2.26, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for toluene;N,N,6-trimethylpyridine-3-carboxamide;hydrate is sourced from PubChem (CID 159310249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).