2-chloro-4-decoxy-N-[(1-ethylpyridin-1-ium-3-yl)methyl]benzamide

C25H36ClN2O2+ — CID 19016387

IUPAC2-chloro-4-decoxy-N-[(1-ethylpyridin-1-ium-3-yl)methyl]benzamide
SMILESCCCCCCCCCCOc1ccc(C(=O)NCc2ccc[n+](CC)c2)c(Cl)c1
InChIInChI=1S/C25H35ClN2O2/c1-3-5-6-7-8-9-10-11-17-30-22-14-15-23(24(26)18-22)25(29)27-19-21-13-12-16-28(4-2)20-21/h12-16,18,20H,3-11,17,19H2,1-2H3/p+1
InChIKeyBJHMFKSFKRSUPN-UHFFFAOYSA-O
MW432.03 g/mol
LogP6.10
Rot. Bonds14

About 2-chloro-4-decoxy-N-[(1-ethylpyridin-1-ium-3-yl)methyl]benzamide

2-chloro-4-decoxy-N-[(1-ethylpyridin-1-ium-3-yl)methyl]benzamide (PubChem CID 19016387) has the molecular formula C25H36ClN2O2+ and a molecular weight of 432.03 g/mol. Its IUPAC name is 2-chloro-4-decoxy-N-[(1-ethylpyridin-1-ium-3-yl)methyl]benzamide.

Molecular Properties

Compound Name2-chloro-4-decoxy-N-[(1-ethylpyridin-1-ium-3-yl)methyl]benzamide
PubChem CID19016387
Molecular FormulaC25H36ClN2O2+
Molecular Weight432.03 g/mol
Exact Mass431.25
IUPAC Name2-chloro-4-decoxy-N-[(1-ethylpyridin-1-ium-3-yl)methyl]benzamide
SMILESCCCCCCCCCCOc1ccc(C(=O)NCc2ccc[n+](CC)c2)c(Cl)c1
InChIInChI=1S/C25H35ClN2O2/c1-3-5-6-7-8-9-10-11-17-30-22-14-15-23(24(26)18-22)25(29)27-19-21-13-12-16-28(4-2)20-21/h12-16,18,20H,3-11,17,19H2,1-2H3/p+1
InChIKeyBJHMFKSFKRSUPN-UHFFFAOYSA-O
XLogP6.10
TPSA42.21 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.03
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-chloro-4-decoxy-N-[(1-ethylpyridin-1-ium-3-yl)methyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-4-hexadecoxy-N-[(1-methylpyridin-1-ium-4-yl)methyl]benzamide
CID 19014910
2-(2-chloro-4-tetradecoxyphenyl)-N-[(1-ethylpyridin-1-ium-4-yl)methyl]acetamide
CID 19014839
N-[(1-ethylpyridin-1-ium-3-yl)methyl]-4-hexadecoxy-3-methoxybenzamide
CID 19015126
4-decoxy-N-[(1-ethylpyridin-1-ium-4-yl)methyl]-2-methoxybenzamide
CID 19016436
N-[(4-dodecoxy-2-methylphenyl)methyl]-1-ethylpyridin-1-ium-3-carboxamide iodide
CID 19015943
2-chloro-N-[(1-propylpyridin-1-ium-3-yl)methyl]-3-tetradecoxybenzamide iodide
CID 19015408
2-(4-dodecoxy-2-methoxyphenoxy)-N-[2-(1-ethylpyridin-1-ium-3-yl)ethyl]acetamide iodide
CID 19015331
3-methoxy-N-[(1-propylpyridin-1-ium-3-yl)methyl]-4-tetradecoxybenzamide
CID 19015376
2-chloro-4-tetradecoxy-N-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]benzamide bromide
CID 19923862
2-chloro-4-hexadecoxy-N-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]benzamide bromide
CID 19923884
N-(4-dodecoxy-2-methylphenyl)-N-[(1-ethylpyridin-1-ium-3-yl)methyl]acetamide iodide
CID 19014882
4-dodecoxy-3-methoxy-N-[(1-methylpyridin-1-ium-3-yl)methyl]benzamide
CID 19014684

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-decoxy-N-[(1-ethylpyridin-1-ium-3-yl)methyl]benzamide?
The IUPAC name of 2-chloro-4-decoxy-N-[(1-ethylpyridin-1-ium-3-yl)methyl]benzamide (CID 19016387) is 2-chloro-4-decoxy-N-[(1-ethylpyridin-1-ium-3-yl)methyl]benzamide.
What is the SMILES notation for 2-chloro-4-decoxy-N-[(1-ethylpyridin-1-ium-3-yl)methyl]benzamide?
The canonical SMILES for 2-chloro-4-decoxy-N-[(1-ethylpyridin-1-ium-3-yl)methyl]benzamide is CCCCCCCCCCOc1ccc(C(=O)NCc2ccc[n+](CC)c2)c(Cl)c1.
What is the InChIKey of 2-chloro-4-decoxy-N-[(1-ethylpyridin-1-ium-3-yl)methyl]benzamide?
The InChIKey is BJHMFKSFKRSUPN-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H35ClN2O2/c1-3-5-6-7-8-9-10-11-17-30-22-14-15-23(24(26)18-22)25(29)27-19-21-13-12-16-28(4-2)20-21/h12-16,18,20H,3-11,17,19H2,1-2H3/p+1.
What are the key properties of 2-chloro-4-decoxy-N-[(1-ethylpyridin-1-ium-3-yl)methyl]benzamide?
2-chloro-4-decoxy-N-[(1-ethylpyridin-1-ium-3-yl)methyl]benzamide has a molecular weight of 432.03 g/mol, XLogP of 6.10, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-decoxy-N-[(1-ethylpyridin-1-ium-3-yl)methyl]benzamide is sourced from PubChem (CID 19016387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).