N-[1-(hexadecylamino)-1-oxo-3-pyridin-4-ylpropan-2-yl]octadec-9-enamide

C42H75N3O2 — CID 67196316

IUPACN-[1-(hexadecylamino)-1-oxo-3-pyridin-4-ylpropan-2-yl]octadec-9-enamide
SMILESCCCCCCCCC=CCCCCCCCC(=O)NC(Cc1ccncc1)C(=O)NCCCCCCCCCCCCCCCC
InChIInChI=1S/C42H75N3O2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-41(46)45-40(38-39-33-36-43-37-34-39)42(47)44-35-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h17,19,33-34,36-37,40H,3-16,18,20-32,35,38H2,1-2H3,(H,44,47)(H,45,46)
InChIKeyHZXUHACDIZCZNI-UHFFFAOYSA-N
MW654.08 g/mol
LogP11.74
Rot. Bonds34

About N-[1-(hexadecylamino)-1-oxo-3-pyridin-4-ylpropan-2-yl]octadec-9-enamide

N-[1-(hexadecylamino)-1-oxo-3-pyridin-4-ylpropan-2-yl]octadec-9-enamide (PubChem CID 67196316) has the molecular formula C42H75N3O2 and a molecular weight of 654.08 g/mol. Its IUPAC name is N-[1-(hexadecylamino)-1-oxo-3-pyridin-4-ylpropan-2-yl]octadec-9-enamide.

Molecular Properties

Compound NameN-[1-(hexadecylamino)-1-oxo-3-pyridin-4-ylpropan-2-yl]octadec-9-enamide
PubChem CID67196316
Molecular FormulaC42H75N3O2
Molecular Weight654.08 g/mol
Exact Mass653.59
IUPAC NameN-[1-(hexadecylamino)-1-oxo-3-pyridin-4-ylpropan-2-yl]octadec-9-enamide
SMILESCCCCCCCCC=CCCCCCCCC(=O)NC(Cc1ccncc1)C(=O)NCCCCCCCCCCCCCCCC
InChIInChI=1S/C42H75N3O2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-41(46)45-40(38-39-33-36-43-37-34-39)42(47)44-35-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h17,19,33-34,36-37,40H,3-16,18,20-32,35,38H2,1-2H3,(H,44,47)(H,45,46)
InChIKeyHZXUHACDIZCZNI-UHFFFAOYSA-N
XLogP11.74
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds34
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.08
LogP ≤ 511.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[1-(hexadecylamino)-1-oxo-3-pyridin-4-ylpropan-2-yl]octadec-9-enamide with MolForge

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Launch Full Analysis

Related Compounds

N-[(2S)-1-(dodecylamino)-1-oxo-3-phenylpropan-2-yl]dodecanamide
CID 12049932
3-pyridin-4-ylpropyl 11-[[(2S)-2-(dodecanoylamino)-3-phenylpropanoyl]amino]undecanoate
CID 71069948
N-[3-(1H-imidazol-5-yl)-1-[[(E)-octadec-9-enyl]amino]-1-oxopropan-2-yl]octadecanamide
CID 59866761
(9Z,12Z)-N-[3-(1H-imidazol-5-yl)-1-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]-1-oxopropan-2-yl]octadeca-9,12-dienamide
CID 70937582
11-[[(2R)-2-(decanoylamino)-4-methylsulfanylbutanoyl]amino]-N-(pyridin-4-ylmethyl)undecanamide
CID 25030615
N-[1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]heptanamide
CID 42701600
11-[[2-(decanoylamino)-5-methylsulfanylpentanoyl]amino]-N-(pyridin-4-ylmethyl)undecanamide
CID 71069938
N-[6-amino-1-(octadec-9-enylamino)-1-oxohexan-2-yl]octadeca-9,12-dienamide
CID 123190154
(E)-N-[1-(hexadecylamino)-5-(methylamino)-1-oxopentan-2-yl]octadec-9-enamide
CID 59866760
N-[3-(4-hydroxy-3-methylphenyl)-1-oxo-1-(tetradecylamino)propan-2-yl]tetradecanamide
CID 123562079
N-[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-(pentylamino)propan-2-yl]butanamide
CID 59878928
(2S)-3-(4-hydroxyphenyl)-2-(icosa-11,14-dienoylamino)propanoic acid
CID 6709846

Frequently Asked Questions

What is the IUPAC name of N-[1-(hexadecylamino)-1-oxo-3-pyridin-4-ylpropan-2-yl]octadec-9-enamide?
The IUPAC name of N-[1-(hexadecylamino)-1-oxo-3-pyridin-4-ylpropan-2-yl]octadec-9-enamide (CID 67196316) is N-[1-(hexadecylamino)-1-oxo-3-pyridin-4-ylpropan-2-yl]octadec-9-enamide.
What is the SMILES notation for N-[1-(hexadecylamino)-1-oxo-3-pyridin-4-ylpropan-2-yl]octadec-9-enamide?
The canonical SMILES for N-[1-(hexadecylamino)-1-oxo-3-pyridin-4-ylpropan-2-yl]octadec-9-enamide is CCCCCCCCC=CCCCCCCCC(=O)NC(Cc1ccncc1)C(=O)NCCCCCCCCCCCCCCCC.
What is the InChIKey of N-[1-(hexadecylamino)-1-oxo-3-pyridin-4-ylpropan-2-yl]octadec-9-enamide?
The InChIKey is HZXUHACDIZCZNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H75N3O2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-41(46)45-40(38-39-33-36-43-37-34-39)42(47)44-35-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h17,19,33-34,36-37,40H,3-16,18,20-32,35,38H2,1-2H3,(H,44,47)(H,45,46).
What are the key properties of N-[1-(hexadecylamino)-1-oxo-3-pyridin-4-ylpropan-2-yl]octadec-9-enamide?
N-[1-(hexadecylamino)-1-oxo-3-pyridin-4-ylpropan-2-yl]octadec-9-enamide has a molecular weight of 654.08 g/mol, XLogP of 11.74, 34 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(hexadecylamino)-1-oxo-3-pyridin-4-ylpropan-2-yl]octadec-9-enamide is sourced from PubChem (CID 67196316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).