2-[(1-oxidopyridin-1-ium-3-carbonyl)amino]ethyl 2-(4-chlorophenoxy)-2-methylpropanoate

C18H19ClN2O5 — CID 3045194

IUPAC2-[(1-oxidopyridin-1-ium-3-carbonyl)amino]ethyl 2-(4-chlorophenoxy)-2-methylpropanoate
SMILESCC(C)(Oc1ccc(Cl)cc1)C(=O)OCCNC(=O)c1ccc[n+]([O-])c1
InChIInChI=1S/C18H19ClN2O5/c1-18(2,26-15-7-5-14(19)6-8-15)17(23)25-11-9-20-16(22)13-4-3-10-21(24)12-13/h3-8,10,12H,9,11H2,1-2H3,(H,20,22)
InChIKeyMTGVIJVYTQYYIN-UHFFFAOYSA-N
MW378.81 g/mol
LogP2.10
Rot. Bonds7

About 2-[(1-oxidopyridin-1-ium-3-carbonyl)amino]ethyl 2-(4-chlorophenoxy)-2-methylpropanoate

2-[(1-oxidopyridin-1-ium-3-carbonyl)amino]ethyl 2-(4-chlorophenoxy)-2-methylpropanoate (PubChem CID 3045194) has the molecular formula C18H19ClN2O5 and a molecular weight of 378.81 g/mol. Its IUPAC name is 2-[(1-oxidopyridin-1-ium-3-carbonyl)amino]ethyl 2-(4-chlorophenoxy)-2-methylpropanoate.

Molecular Properties

Compound Name2-[(1-oxidopyridin-1-ium-3-carbonyl)amino]ethyl 2-(4-chlorophenoxy)-2-methylpropanoate
PubChem CID3045194
Molecular FormulaC18H19ClN2O5
Molecular Weight378.81 g/mol
Exact Mass378.10
IUPAC Name2-[(1-oxidopyridin-1-ium-3-carbonyl)amino]ethyl 2-(4-chlorophenoxy)-2-methylpropanoate
SMILESCC(C)(Oc1ccc(Cl)cc1)C(=O)OCCNC(=O)c1ccc[n+]([O-])c1
InChIInChI=1S/C18H19ClN2O5/c1-18(2,26-15-7-5-14(19)6-8-15)17(23)25-11-9-20-16(22)13-4-3-10-21(24)12-13/h3-8,10,12H,9,11H2,1-2H3,(H,20,22)
InChIKeyMTGVIJVYTQYYIN-UHFFFAOYSA-N
XLogP2.10
TPSA91.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.81
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(1-oxidopyridin-1-ium-3-carbonyl)amino]ethyl 2-(4-chlorophenoxy)-2-methylpropanoate 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

methyl 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate
CID 125389450
phenacyl 2-(4-chlorophenoxy)-2-methylpropanoate
CID 782046
propyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
CID 71360491
N-[(2R)-1-(4-chlorophenyl)-2,3-dimethylbutan-2-yl]-1-oxidopyridin-1-ium-3-carboxamide
CID 125143948
ethyl 2-(4-chlorophenoxy)-2-methylpropanoate;dihydrate
CID 70531737
ethyl 2-(4-chlorophenoxy)-2-methylpropanoate;hydroiodide
CID 175590665
4-(dihydroxyamino)oxybutyl 2-[4-[1-(4-chlorophenyl)ethenyl]phenoxy]-2-methylpropanoate
CID 89219256
[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl] 2-(4-chlorophenoxy)-2-methylpropanoate
CID 9200072
[(2S)-2-aminopropanoyl]oxymethyl 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate
CID 139547470
2-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxyethyl pyridine-3-carboxylate;sulfuric acid
CID 138397280
ethyl 2-[4-[4-[2-[(3-chlorobenzoyl)amino]ethyl]phenyl]phenoxy]-2-methylpropanoate
CID 160603000
but-3-enyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
CID 163297688

Frequently Asked Questions

What is the IUPAC name of 2-[(1-oxidopyridin-1-ium-3-carbonyl)amino]ethyl 2-(4-chlorophenoxy)-2-methylpropanoate?
The IUPAC name of 2-[(1-oxidopyridin-1-ium-3-carbonyl)amino]ethyl 2-(4-chlorophenoxy)-2-methylpropanoate (CID 3045194) is 2-[(1-oxidopyridin-1-ium-3-carbonyl)amino]ethyl 2-(4-chlorophenoxy)-2-methylpropanoate.
What is the SMILES notation for 2-[(1-oxidopyridin-1-ium-3-carbonyl)amino]ethyl 2-(4-chlorophenoxy)-2-methylpropanoate?
The canonical SMILES for 2-[(1-oxidopyridin-1-ium-3-carbonyl)amino]ethyl 2-(4-chlorophenoxy)-2-methylpropanoate is CC(C)(Oc1ccc(Cl)cc1)C(=O)OCCNC(=O)c1ccc[n+]([O-])c1.
What is the InChIKey of 2-[(1-oxidopyridin-1-ium-3-carbonyl)amino]ethyl 2-(4-chlorophenoxy)-2-methylpropanoate?
The InChIKey is MTGVIJVYTQYYIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O5/c1-18(2,26-15-7-5-14(19)6-8-15)17(23)25-11-9-20-16(22)13-4-3-10-21(24)12-13/h3-8,10,12H,9,11H2,1-2H3,(H,20,22).
What are the key properties of 2-[(1-oxidopyridin-1-ium-3-carbonyl)amino]ethyl 2-(4-chlorophenoxy)-2-methylpropanoate?
2-[(1-oxidopyridin-1-ium-3-carbonyl)amino]ethyl 2-(4-chlorophenoxy)-2-methylpropanoate has a molecular weight of 378.81 g/mol, XLogP of 2.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-oxidopyridin-1-ium-3-carbonyl)amino]ethyl 2-(4-chlorophenoxy)-2-methylpropanoate is sourced from PubChem (CID 3045194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).