ethyl 3-[4-[(2-chloropyridine-3-carbonyl)-(methoxymethyl)amino]phenyl]propanoate

C19H21ClN2O4 — CID 58424857

IUPACethyl 3-[4-[(2-chloropyridine-3-carbonyl)-(methoxymethyl)amino]phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(N(COC)C(=O)c2cccnc2Cl)cc1
InChIInChI=1S/C19H21ClN2O4/c1-3-26-17(23)11-8-14-6-9-15(10-7-14)22(13-25-2)19(24)16-5-4-12-21-18(16)20/h4-7,9-10,12H,3,8,11,13H2,1-2H3
InChIKeyXUCYQKLCCZBHPB-UHFFFAOYSA-N
MW376.84 g/mol
LogP3.48
Rot. Bonds8

About ethyl 3-[4-[(2-chloropyridine-3-carbonyl)-(methoxymethyl)amino]phenyl]propanoate

ethyl 3-[4-[(2-chloropyridine-3-carbonyl)-(methoxymethyl)amino]phenyl]propanoate (PubChem CID 58424857) has the molecular formula C19H21ClN2O4 and a molecular weight of 376.84 g/mol. Its IUPAC name is ethyl 3-[4-[(2-chloropyridine-3-carbonyl)-(methoxymethyl)amino]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-[(2-chloropyridine-3-carbonyl)-(methoxymethyl)amino]phenyl]propanoate
PubChem CID58424857
Molecular FormulaC19H21ClN2O4
Molecular Weight376.84 g/mol
Exact Mass376.12
IUPAC Nameethyl 3-[4-[(2-chloropyridine-3-carbonyl)-(methoxymethyl)amino]phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(N(COC)C(=O)c2cccnc2Cl)cc1
InChIInChI=1S/C19H21ClN2O4/c1-3-26-17(23)11-8-14-6-9-15(10-7-14)22(13-25-2)19(24)16-5-4-12-21-18(16)20/h4-7,9-10,12H,3,8,11,13H2,1-2H3
InChIKeyXUCYQKLCCZBHPB-UHFFFAOYSA-N
XLogP3.48
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.84
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[(2-chloropyridine-3-carbonyl)-(methoxymethyl)amino]-5-methoxybenzoate
CID 58424921
ethyl 4-[(2-chloropyridine-3-carbonyl)-[(4-methoxyphenyl)methyl]amino]benzoate
CID 58424922
ethane;ethyl 3-(2-chloro-3-pyridinyl)-3-oxopropanoate
CID 142186880
2-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-methylpyridine-3-carboxamide
CID 34735177
ethyl 3-[4-(N-(4-formylphenyl)anilino)phenyl]propanoate
CID 91744199
ethyl 3-(4-isocyanophenyl)propanoate
CID 88530611
2-chloro-N-methoxy-N-methylpyridine-3-carboxamide
CID 10236076
ethyl 3-[4-[methyl(2-phenylethyl)amino]phenyl]propanoate
CID 59859894
ethyl 3-[(2-chloro-3-pyridinyl)amino]propanoate
CID 82316667
2-chloro-N-[(4-methoxyphenyl)methyl]-N-methylpyridine-3-carboxamide
CID 60631218
2-chloro-N-(methoxymethyl)pyridine-3-carboxamide
CID 71433413
N-(2-amino-2-oxoethyl)-2-chloro-N-methylpyridine-3-carboxamide
CID 43374214

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[(2-chloropyridine-3-carbonyl)-(methoxymethyl)amino]phenyl]propanoate?
The IUPAC name of ethyl 3-[4-[(2-chloropyridine-3-carbonyl)-(methoxymethyl)amino]phenyl]propanoate (CID 58424857) is ethyl 3-[4-[(2-chloropyridine-3-carbonyl)-(methoxymethyl)amino]phenyl]propanoate.
What is the SMILES notation for ethyl 3-[4-[(2-chloropyridine-3-carbonyl)-(methoxymethyl)amino]phenyl]propanoate?
The canonical SMILES for ethyl 3-[4-[(2-chloropyridine-3-carbonyl)-(methoxymethyl)amino]phenyl]propanoate is CCOC(=O)CCc1ccc(N(COC)C(=O)c2cccnc2Cl)cc1.
What is the InChIKey of ethyl 3-[4-[(2-chloropyridine-3-carbonyl)-(methoxymethyl)amino]phenyl]propanoate?
The InChIKey is XUCYQKLCCZBHPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O4/c1-3-26-17(23)11-8-14-6-9-15(10-7-14)22(13-25-2)19(24)16-5-4-12-21-18(16)20/h4-7,9-10,12H,3,8,11,13H2,1-2H3.
What are the key properties of ethyl 3-[4-[(2-chloropyridine-3-carbonyl)-(methoxymethyl)amino]phenyl]propanoate?
ethyl 3-[4-[(2-chloropyridine-3-carbonyl)-(methoxymethyl)amino]phenyl]propanoate has a molecular weight of 376.84 g/mol, XLogP of 3.48, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[(2-chloropyridine-3-carbonyl)-(methoxymethyl)amino]phenyl]propanoate is sourced from PubChem (CID 58424857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).