octadecyl 2-[(3-methoxypyridine-2-carbonyl)amino]acetate

C27H46N2O4 — CID 140993978

IUPACoctadecyl 2-[(3-methoxypyridine-2-carbonyl)amino]acetate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CNC(=O)c1ncccc1OC
InChIInChI=1S/C27H46N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-33-25(30)23-29-27(31)26-24(32-2)20-19-21-28-26/h19-21H,3-18,22-23H2,1-2H3,(H,29,31)
InChIKeyAWCPKCWFUNYKJL-UHFFFAOYSA-N
MW462.68 g/mol
LogP6.62
Rot. Bonds21

About octadecyl 2-[(3-methoxypyridine-2-carbonyl)amino]acetate

octadecyl 2-[(3-methoxypyridine-2-carbonyl)amino]acetate (PubChem CID 140993978) has the molecular formula C27H46N2O4 and a molecular weight of 462.68 g/mol. Its IUPAC name is octadecyl 2-[(3-methoxypyridine-2-carbonyl)amino]acetate.

Molecular Properties

Compound Nameoctadecyl 2-[(3-methoxypyridine-2-carbonyl)amino]acetate
PubChem CID140993978
Molecular FormulaC27H46N2O4
Molecular Weight462.68 g/mol
Exact Mass462.35
IUPAC Nameoctadecyl 2-[(3-methoxypyridine-2-carbonyl)amino]acetate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CNC(=O)c1ncccc1OC
InChIInChI=1S/C27H46N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-33-25(30)23-29-27(31)26-24(32-2)20-19-21-28-26/h19-21H,3-18,22-23H2,1-2H3,(H,29,31)
InChIKeyAWCPKCWFUNYKJL-UHFFFAOYSA-N
XLogP6.62
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.68
LogP ≤ 56.62
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

hexadecyl 2-[(3-methoxypyridine-2-carbonyl)amino]acetate;dihydrochloride
CID 141182772
[(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 octadecyl 2-[(3-methoxypyridine-2-carbonyl)amino]acetate?
The IUPAC name of octadecyl 2-[(3-methoxypyridine-2-carbonyl)amino]acetate (CID 140993978) is octadecyl 2-[(3-methoxypyridine-2-carbonyl)amino]acetate.
What is the SMILES notation for octadecyl 2-[(3-methoxypyridine-2-carbonyl)amino]acetate?
The canonical SMILES for octadecyl 2-[(3-methoxypyridine-2-carbonyl)amino]acetate is CCCCCCCCCCCCCCCCCCOC(=O)CNC(=O)c1ncccc1OC.
What is the InChIKey of octadecyl 2-[(3-methoxypyridine-2-carbonyl)amino]acetate?
The InChIKey is AWCPKCWFUNYKJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-33-25(30)23-29-27(31)26-24(32-2)20-19-21-28-26/h19-21H,3-18,22-23H2,1-2H3,(H,29,31).
What are the key properties of octadecyl 2-[(3-methoxypyridine-2-carbonyl)amino]acetate?
octadecyl 2-[(3-methoxypyridine-2-carbonyl)amino]acetate has a molecular weight of 462.68 g/mol, XLogP of 6.62, 21 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl 2-[(3-methoxypyridine-2-carbonyl)amino]acetate is sourced from PubChem (CID 140993978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).