ethyl 3-[[5-chloro-6-(4-methylphenoxy)-3-pyridinyl]methylamino]propanoate

C18H21ClN2O3 — CID 118176702

IUPACethyl 3-[[5-chloro-6-(4-methylphenoxy)-3-pyridinyl]methylamino]propanoate
SMILESCCOC(=O)CCNCc1cnc(Oc2ccc(C)cc2)c(Cl)c1
InChIInChI=1S/C18H21ClN2O3/c1-3-23-17(22)8-9-20-11-14-10-16(19)18(21-12-14)24-15-6-4-13(2)5-7-15/h4-7,10,12,20H,3,8-9,11H2,1-2H3
InChIKeyORSIYSRWQUGXTN-UHFFFAOYSA-N
MW348.83 g/mol
LogP3.88
Rot. Bonds8

About ethyl 3-[[5-chloro-6-(4-methylphenoxy)-3-pyridinyl]methylamino]propanoate

ethyl 3-[[5-chloro-6-(4-methylphenoxy)-3-pyridinyl]methylamino]propanoate (PubChem CID 118176702) has the molecular formula C18H21ClN2O3 and a molecular weight of 348.83 g/mol. Its IUPAC name is ethyl 3-[[5-chloro-6-(4-methylphenoxy)-3-pyridinyl]methylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[5-chloro-6-(4-methylphenoxy)-3-pyridinyl]methylamino]propanoate
PubChem CID118176702
Molecular FormulaC18H21ClN2O3
Molecular Weight348.83 g/mol
Exact Mass348.12
IUPAC Nameethyl 3-[[5-chloro-6-(4-methylphenoxy)-3-pyridinyl]methylamino]propanoate
SMILESCCOC(=O)CCNCc1cnc(Oc2ccc(C)cc2)c(Cl)c1
InChIInChI=1S/C18H21ClN2O3/c1-3-23-17(22)8-9-20-11-14-10-16(19)18(21-12-14)24-15-6-4-13(2)5-7-15/h4-7,10,12,20H,3,8-9,11H2,1-2H3
InChIKeyORSIYSRWQUGXTN-UHFFFAOYSA-N
XLogP3.88
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.83
LogP ≤ 53.88
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

ethyl 3-[[6-(4-ethylphenoxy)-3-pyridinyl]methylamino]propanoate
CID 118176696
N-[[5-chloro-6-(4-fluorophenoxy)-3-pyridinyl]methyl]propan-1-amine
CID 62295927
ethyl 3-[(5-methyl-3-pyridinyl)methylamino]propanoate
CID 102877449
ethyl 3-[(6-methoxy-3-pyridinyl)methylamino]propanoate
CID 62989927
ethyl 3-[(2-methoxy-4-pyridinyl)methylamino]propanoate
CID 62990254
N-[[5-chloro-6-(4-methylphenoxy)-3-pyridinyl]methyl]cyclopropanamine
CID 62295657
ethyl 3-[4-[(5-bromo-3-chloro-2-pyridinyl)oxy]phenoxy]propanoate
CID 57099582
ethyl 3-[(6-bromo-3-pyridinyl)methylamino]propanoate
CID 118176608
ethyl 3-[[4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methylamino]propanoate
CID 118176672
ethyl 4-[(4-methylphenyl)methylamino]butanoate
CID 60687567
ethyl 3-[[4-[(3-methylphenyl)methoxy]phenyl]methylamino]propanoate
CID 118176686
ethyl 3-[(2,5-dimethylphenyl)methylamino]propanoate
CID 23052926

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[5-chloro-6-(4-methylphenoxy)-3-pyridinyl]methylamino]propanoate?
The IUPAC name of ethyl 3-[[5-chloro-6-(4-methylphenoxy)-3-pyridinyl]methylamino]propanoate (CID 118176702) is ethyl 3-[[5-chloro-6-(4-methylphenoxy)-3-pyridinyl]methylamino]propanoate.
What is the SMILES notation for ethyl 3-[[5-chloro-6-(4-methylphenoxy)-3-pyridinyl]methylamino]propanoate?
The canonical SMILES for ethyl 3-[[5-chloro-6-(4-methylphenoxy)-3-pyridinyl]methylamino]propanoate is CCOC(=O)CCNCc1cnc(Oc2ccc(C)cc2)c(Cl)c1.
What is the InChIKey of ethyl 3-[[5-chloro-6-(4-methylphenoxy)-3-pyridinyl]methylamino]propanoate?
The InChIKey is ORSIYSRWQUGXTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O3/c1-3-23-17(22)8-9-20-11-14-10-16(19)18(21-12-14)24-15-6-4-13(2)5-7-15/h4-7,10,12,20H,3,8-9,11H2,1-2H3.
What are the key properties of ethyl 3-[[5-chloro-6-(4-methylphenoxy)-3-pyridinyl]methylamino]propanoate?
ethyl 3-[[5-chloro-6-(4-methylphenoxy)-3-pyridinyl]methylamino]propanoate has a molecular weight of 348.83 g/mol, XLogP of 3.88, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[5-chloro-6-(4-methylphenoxy)-3-pyridinyl]methylamino]propanoate is sourced from PubChem (CID 118176702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).