hexadecyl 2-[(3-methoxypyridine-2-carbonyl)amino]acetate;dihydrochloride

C25H44Cl2N2O4 — CID 141182772

IUPAChexadecyl 2-[(3-methoxypyridine-2-carbonyl)amino]acetate;dihydrochloride
SMILESCCCCCCCCCCCCCCCCOC(=O)CNC(=O)c1ncccc1OC.Cl.Cl
InChIInChI=1S/C25H42N2O4.2ClH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-31-23(28)21-27-25(29)24-22(30-2)18-17-19-26-24;;/h17-19H,3-16,20-21H2,1-2H3,(H,27,29);2*1H
InChIKeyVQZHLITUNUBUJQ-UHFFFAOYSA-N
MW507.54 g/mol
LogP6.69
Rot. Bonds19

About hexadecyl 2-[(3-methoxypyridine-2-carbonyl)amino]acetate;dihydrochloride

hexadecyl 2-[(3-methoxypyridine-2-carbonyl)amino]acetate;dihydrochloride (PubChem CID 141182772) has the molecular formula C25H44Cl2N2O4 and a molecular weight of 507.54 g/mol. Its IUPAC name is hexadecyl 2-[(3-methoxypyridine-2-carbonyl)amino]acetate;dihydrochloride.

Molecular Properties

Compound Namehexadecyl 2-[(3-methoxypyridine-2-carbonyl)amino]acetate;dihydrochloride
PubChem CID141182772
Molecular FormulaC25H44Cl2N2O4
Molecular Weight507.54 g/mol
Exact Mass506.27
IUPAC Namehexadecyl 2-[(3-methoxypyridine-2-carbonyl)amino]acetate;dihydrochloride
SMILESCCCCCCCCCCCCCCCCOC(=O)CNC(=O)c1ncccc1OC.Cl.Cl
InChIInChI=1S/C25H42N2O4.2ClH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-31-23(28)21-27-25(29)24-22(30-2)18-17-19-26-24;;/h17-19H,3-16,20-21H2,1-2H3,(H,27,29);2*1H
InChIKeyVQZHLITUNUBUJQ-UHFFFAOYSA-N
XLogP6.69
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.54
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

octadecyl 2-[(3-methoxypyridine-2-carbonyl)amino]acetate
CID 140993978
[(Z)-octadec-9-enyl] 2-[(3-hydroxypyridine-2-carbonyl)amino]acetate
CID 70287213
heptyl 5-methoxy-6-[(2-octoxy-2-oxoethyl)carbamoyl]pyridine-3-carboxylate
CID 54061155
hexadecyl 2-[(2-fluorobenzoyl)amino]acetate
CID 6422554
octyl 2-[(2-fluorobenzoyl)amino]acetate
CID 6422546
heptadecyl 2-[(2-fluorobenzoyl)amino]acetate
CID 6422555
tridecyl 2-[(4-ethylbenzoyl)amino]acetate
CID 6422884
1-O-decyl 7-O-(2-methoxyphenyl) heptanedioate
CID 91712325
benzyl 2-[[5-(3-dodecoxypropylcarbamoyl)-3-methoxypyridine-2-carbonyl]amino]acetate
CID 11857273
5-O-(2,6-dimethoxyphenyl) 1-O-undecyl pentanedioate
CID 91721536
heptyl 2-[[2-(trifluoromethyl)benzoyl]amino]acetate
CID 6424754
octyl 2-[[5-(3-butoxypropylcarbamoyl)-3-methoxy-2-pyridinyl]oxycarbonylamino]acetate
CID 67697944

Frequently Asked Questions

What is the IUPAC name of hexadecyl 2-[(3-methoxypyridine-2-carbonyl)amino]acetate;dihydrochloride?
The IUPAC name of hexadecyl 2-[(3-methoxypyridine-2-carbonyl)amino]acetate;dihydrochloride (CID 141182772) is hexadecyl 2-[(3-methoxypyridine-2-carbonyl)amino]acetate;dihydrochloride.
What is the SMILES notation for hexadecyl 2-[(3-methoxypyridine-2-carbonyl)amino]acetate;dihydrochloride?
The canonical SMILES for hexadecyl 2-[(3-methoxypyridine-2-carbonyl)amino]acetate;dihydrochloride is CCCCCCCCCCCCCCCCOC(=O)CNC(=O)c1ncccc1OC.Cl.Cl.
What is the InChIKey of hexadecyl 2-[(3-methoxypyridine-2-carbonyl)amino]acetate;dihydrochloride?
The InChIKey is VQZHLITUNUBUJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42N2O4.2ClH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-31-23(28)21-27-25(29)24-22(30-2)18-17-19-26-24;;/h17-19H,3-16,20-21H2,1-2H3,(H,27,29);2*1H.
What are the key properties of hexadecyl 2-[(3-methoxypyridine-2-carbonyl)amino]acetate;dihydrochloride?
hexadecyl 2-[(3-methoxypyridine-2-carbonyl)amino]acetate;dihydrochloride has a molecular weight of 507.54 g/mol, XLogP of 6.69, 19 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl 2-[(3-methoxypyridine-2-carbonyl)amino]acetate;dihydrochloride is sourced from PubChem (CID 141182772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).