[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate

C18H18Cl2N2O5 — CID 7147002

IUPAC[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate
SMILESCOc1ccc(OCCCC(=O)OCC(=O)Nc2ncc(Cl)cc2Cl)cc1
InChIInChI=1S/C18H18Cl2N2O5/c1-25-13-4-6-14(7-5-13)26-8-2-3-17(24)27-11-16(23)22-18-15(20)9-12(19)10-21-18/h4-7,9-10H,2-3,8,11H2,1H3,(H,21,22,23)
InChIKeyXSCGKSNSSRVHNM-UHFFFAOYSA-N
MW413.26 g/mol
LogP3.74
Rot. Bonds9

About [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate

[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate (PubChem CID 7147002) has the molecular formula C18H18Cl2N2O5 and a molecular weight of 413.26 g/mol. Its IUPAC name is [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate.

Molecular Properties

Compound Name[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate
PubChem CID7147002
Molecular FormulaC18H18Cl2N2O5
Molecular Weight413.26 g/mol
Exact Mass412.06
IUPAC Name[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate
SMILESCOc1ccc(OCCCC(=O)OCC(=O)Nc2ncc(Cl)cc2Cl)cc1
InChIInChI=1S/C18H18Cl2N2O5/c1-25-13-4-6-14(7-5-13)26-8-2-3-17(24)27-11-16(23)22-18-15(20)9-12(19)10-21-18/h4-7,9-10H,2-3,8,11H2,1H3,(H,21,22,23)
InChIKeyXSCGKSNSSRVHNM-UHFFFAOYSA-N
XLogP3.74
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.26
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(5-chloropyridin-2-yl)-2-phenoxyacetamide
CID 738246
N-(5-chloropyridin-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 3155499
[2-[(5-Chloropyridin-2-yl)amino]-2-oxoethyl] 2-phenoxyacetate
CID 2129011
2-(2,4-dichlorophenoxy)-N-pyridin-2-ylacetamide
CID 792334
2-[3-(5-Chloro-pyridin-2-yl)-ureido]-3,3,3-trifluoro-2-(4-fluoro-phenoxy)-propionic acid ethyl ester
CID 3514320
2-Phenoxy-N-(2-pyridinyl)acetamide
CID 816671
2-phenoxy-N-(2-pyridinyl)butanamide
CID 644606
2-(4-chlorophenoxy)-N-(5-chloropyridin-2-yl)acetamide
CID 646465
N-(5-chloropyridin-2-yl)-2-(2,4-dichlorophenoxy)acetamide
CID 871057
2-(2-chlorophenoxy)-N-(5-chloro-2-pyridinyl)acetamide
CID 883796
[2-[(5-Chloropyridin-2-yl)amino]-2-oxoethyl] 3-phenoxypropanoate
CID 2109809
[2-[(5-Chloropyridin-2-yl)amino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 2128296

Frequently Asked Questions

What is the IUPAC name of [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate?
The IUPAC name of [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate (CID 7147002) is [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate.
What is the SMILES notation for [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate?
The canonical SMILES for [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate is COc1ccc(OCCCC(=O)OCC(=O)Nc2ncc(Cl)cc2Cl)cc1.
What is the InChIKey of [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate?
The InChIKey is XSCGKSNSSRVHNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2N2O5/c1-25-13-4-6-14(7-5-13)26-8-2-3-17(24)27-11-16(23)22-18-15(20)9-12(19)10-21-18/h4-7,9-10H,2-3,8,11H2,1H3,(H,21,22,23).
What are the key properties of [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate?
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate has a molecular weight of 413.26 g/mol, XLogP of 3.74, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate is sourced from PubChem (CID 7147002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).