molecular hydrogen;N-[4-(pyridin-4-ylmethylamino)phenyl]octanamide

C20H31N3O — CID 154663589

IUPACmolecular hydrogen;N-[4-(pyridin-4-ylmethylamino)phenyl]octanamide
SMILESCCCCCCCC(=O)Nc1ccc(NCc2ccncc2)cc1.[H][H].[H][H]
InChIInChI=1S/C20H27N3O.2H2/c1-2-3-4-5-6-7-20(24)23-19-10-8-18(9-11-19)22-16-17-12-14-21-15-13-17;;/h8-15,22H,2-7,16H2,1H3,(H,23,24);2*1H
InChIKeyVYSMAOWYBYALKS-UHFFFAOYSA-N
MW329.49 g/mol
LogP5.48
Rot. Bonds10

About molecular hydrogen;N-[4-(pyridin-4-ylmethylamino)phenyl]octanamide

molecular hydrogen;N-[4-(pyridin-4-ylmethylamino)phenyl]octanamide (PubChem CID 154663589) has the molecular formula C20H31N3O and a molecular weight of 329.49 g/mol. Its IUPAC name is molecular hydrogen;N-[4-(pyridin-4-ylmethylamino)phenyl]octanamide.

Molecular Properties

Compound Namemolecular hydrogen;N-[4-(pyridin-4-ylmethylamino)phenyl]octanamide
PubChem CID154663589
Molecular FormulaC20H31N3O
Molecular Weight329.49 g/mol
Exact Mass329.25
IUPAC Namemolecular hydrogen;N-[4-(pyridin-4-ylmethylamino)phenyl]octanamide
SMILESCCCCCCCC(=O)Nc1ccc(NCc2ccncc2)cc1.[H][H].[H][H]
InChIInChI=1S/C20H27N3O.2H2/c1-2-3-4-5-6-7-20(24)23-19-10-8-18(9-11-19)22-16-17-12-14-21-15-13-17;;/h8-15,22H,2-7,16H2,1H3,(H,23,24);2*1H
InChIKeyVYSMAOWYBYALKS-UHFFFAOYSA-N
XLogP5.48
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.49
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[4-(icosanoylamino)phenyl]icosanamide
CID 101291044
N-(pyridin-4-ylmethyl)dodecanamide
CID 4285447
N-[4-[(4-nitrophenyl)methylamino]phenyl]decanamide
CID 154663728
N'-(pyridin-4-ylmethyl)octadecanehydrazide
CID 154115968
N-[5-(pyridin-4-ylmethylamino)-2-pyridinyl]butanamide
CID 113027859
N-(4-heptylphenyl)heptanamide
CID 101077737
N-(4-tert-butylphenyl)dodecanamide
CID 118504435
3-[4-(octanoylamino)phenyl]propanoic acid
CID 81370098
N-(4-acetamidophenyl)hexanamide
CID 4953736
formamide;N-phenylheptanamide
CID 143464966
1-methyl-3-[4-(pyridin-4-ylmethylamino)phenyl]urea
CID 43744357
[4-(pyridin-4-ylmethylamino)phenyl]urea
CID 43744908

Frequently Asked Questions

What is the IUPAC name of molecular hydrogen;N-[4-(pyridin-4-ylmethylamino)phenyl]octanamide?
The IUPAC name of molecular hydrogen;N-[4-(pyridin-4-ylmethylamino)phenyl]octanamide (CID 154663589) is molecular hydrogen;N-[4-(pyridin-4-ylmethylamino)phenyl]octanamide.
What is the SMILES notation for molecular hydrogen;N-[4-(pyridin-4-ylmethylamino)phenyl]octanamide?
The canonical SMILES for molecular hydrogen;N-[4-(pyridin-4-ylmethylamino)phenyl]octanamide is CCCCCCCC(=O)Nc1ccc(NCc2ccncc2)cc1.[H][H].[H][H].
What is the InChIKey of molecular hydrogen;N-[4-(pyridin-4-ylmethylamino)phenyl]octanamide?
The InChIKey is VYSMAOWYBYALKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O.2H2/c1-2-3-4-5-6-7-20(24)23-19-10-8-18(9-11-19)22-16-17-12-14-21-15-13-17;;/h8-15,22H,2-7,16H2,1H3,(H,23,24);2*1H.
What are the key properties of molecular hydrogen;N-[4-(pyridin-4-ylmethylamino)phenyl]octanamide?
molecular hydrogen;N-[4-(pyridin-4-ylmethylamino)phenyl]octanamide has a molecular weight of 329.49 g/mol, XLogP of 5.48, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for molecular hydrogen;N-[4-(pyridin-4-ylmethylamino)phenyl]octanamide is sourced from PubChem (CID 154663589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).