4-decoxy-N-[(1-ethylpyridin-1-ium-4-yl)methyl]-2-methoxybenzamide

C26H39N2O3+ — CID 19016436

IUPAC4-decoxy-N-[(1-ethylpyridin-1-ium-4-yl)methyl]-2-methoxybenzamide
SMILESCCCCCCCCCCOc1ccc(C(=O)NCc2cc[n+](CC)cc2)c(OC)c1
InChIInChI=1S/C26H38N2O3/c1-4-6-7-8-9-10-11-12-19-31-23-13-14-24(25(20-23)30-3)26(29)27-21-22-15-17-28(5-2)18-16-22/h13-18,20H,4-12,19,21H2,1-3H3/p+1
InChIKeyNBOIYHVPNQFQTM-UHFFFAOYSA-O
MW427.61 g/mol
LogP5.45
Rot. Bonds15

About 4-decoxy-N-[(1-ethylpyridin-1-ium-4-yl)methyl]-2-methoxybenzamide

4-decoxy-N-[(1-ethylpyridin-1-ium-4-yl)methyl]-2-methoxybenzamide (PubChem CID 19016436) has the molecular formula C26H39N2O3+ and a molecular weight of 427.61 g/mol. Its IUPAC name is 4-decoxy-N-[(1-ethylpyridin-1-ium-4-yl)methyl]-2-methoxybenzamide.

Molecular Properties

Compound Name4-decoxy-N-[(1-ethylpyridin-1-ium-4-yl)methyl]-2-methoxybenzamide
PubChem CID19016436
Molecular FormulaC26H39N2O3+
Molecular Weight427.61 g/mol
Exact Mass427.30
IUPAC Name4-decoxy-N-[(1-ethylpyridin-1-ium-4-yl)methyl]-2-methoxybenzamide
SMILESCCCCCCCCCCOc1ccc(C(=O)NCc2cc[n+](CC)cc2)c(OC)c1
InChIInChI=1S/C26H38N2O3/c1-4-6-7-8-9-10-11-12-19-31-23-13-14-24(25(20-23)30-3)26(29)27-21-22-15-17-28(5-2)18-16-22/h13-18,20H,4-12,19,21H2,1-3H3/p+1
InChIKeyNBOIYHVPNQFQTM-UHFFFAOYSA-O
XLogP5.45
TPSA51.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.61
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[(1-ethylpyridin-1-ium-4-yl)methyl]-2-(4-hexadecoxy-2-methoxyphenyl)acetamide
CID 19014625
N-[(4-butoxy-3-methoxyphenyl)methyl]-2,4-dimethoxybenzamide
CID 39971385
2-(2-chloro-4-tetradecoxyphenyl)-N-[(1-ethylpyridin-1-ium-4-yl)methyl]acetamide
CID 19014839
4-hexadecoxy-2-methoxy-N-[(1-propylpyridin-1-ium-2-yl)methyl]benzamide iodide
CID 19016140
2-chloro-4-hexadecoxy-N-[(1-methylpyridin-1-ium-4-yl)methyl]benzamide
CID 19014910
N-[(4-dodecoxy-3-methoxyphenyl)methyl]-1-ethylpyridin-1-ium-4-carboxamide
CID 19014561
2-chloro-4-decoxy-N-[(1-ethylpyridin-1-ium-3-yl)methyl]benzamide
CID 19016387
2-(4-dodecoxy-3-methoxyphenyl)-N-[(1-propylpyridin-1-ium-4-yl)methyl]acetamide iodide
CID 19015833
4-hexoxy-N-[(3-methoxy-4-propoxyphenyl)methyl]benzamide
CID 54776997
N-[(4-dodecoxy-3-methoxyphenyl)methyl]-1-propylpyridin-1-ium-4-carboxamide iodide
CID 19015279
N-[8-[(2,4-dimethoxybenzoyl)amino]octyl]-2,4-dimethoxybenzamide
CID 3517424
N-[6-[(2,4-dimethoxybenzoyl)amino]hexyl]-2,4-dimethoxybenzamide
CID 4051354

Frequently Asked Questions

What is the IUPAC name of 4-decoxy-N-[(1-ethylpyridin-1-ium-4-yl)methyl]-2-methoxybenzamide?
The IUPAC name of 4-decoxy-N-[(1-ethylpyridin-1-ium-4-yl)methyl]-2-methoxybenzamide (CID 19016436) is 4-decoxy-N-[(1-ethylpyridin-1-ium-4-yl)methyl]-2-methoxybenzamide.
What is the SMILES notation for 4-decoxy-N-[(1-ethylpyridin-1-ium-4-yl)methyl]-2-methoxybenzamide?
The canonical SMILES for 4-decoxy-N-[(1-ethylpyridin-1-ium-4-yl)methyl]-2-methoxybenzamide is CCCCCCCCCCOc1ccc(C(=O)NCc2cc[n+](CC)cc2)c(OC)c1.
What is the InChIKey of 4-decoxy-N-[(1-ethylpyridin-1-ium-4-yl)methyl]-2-methoxybenzamide?
The InChIKey is NBOIYHVPNQFQTM-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H38N2O3/c1-4-6-7-8-9-10-11-12-19-31-23-13-14-24(25(20-23)30-3)26(29)27-21-22-15-17-28(5-2)18-16-22/h13-18,20H,4-12,19,21H2,1-3H3/p+1.
What are the key properties of 4-decoxy-N-[(1-ethylpyridin-1-ium-4-yl)methyl]-2-methoxybenzamide?
4-decoxy-N-[(1-ethylpyridin-1-ium-4-yl)methyl]-2-methoxybenzamide has a molecular weight of 427.61 g/mol, XLogP of 5.45, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-decoxy-N-[(1-ethylpyridin-1-ium-4-yl)methyl]-2-methoxybenzamide is sourced from PubChem (CID 19016436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).