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

C18H18Cl2N2O4 — CID 7148014

IUPAC[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate
SMILESCc1cccc(OCCCC(=O)OCC(=O)Nc2ncc(Cl)cc2Cl)c1
InChIInChI=1S/C18H18Cl2N2O4/c1-12-4-2-5-14(8-12)25-7-3-6-17(24)26-11-16(23)22-18-15(20)9-13(19)10-21-18/h2,4-5,8-10H,3,6-7,11H2,1H3,(H,21,22,23)
InChIKeyGRGVWLAKNIPZJE-UHFFFAOYSA-N
MW397.26 g/mol
LogP4.04
Rot. Bonds8

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

[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate (PubChem CID 7148014) has the molecular formula C18H18Cl2N2O4 and a molecular weight of 397.26 g/mol. Its IUPAC name is [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate.

Molecular Properties

Compound Name[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate
PubChem CID7148014
Molecular FormulaC18H18Cl2N2O4
Molecular Weight397.26 g/mol
Exact Mass396.06
IUPAC Name[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate
SMILESCc1cccc(OCCCC(=O)OCC(=O)Nc2ncc(Cl)cc2Cl)c1
InChIInChI=1S/C18H18Cl2N2O4/c1-12-4-2-5-14(8-12)25-7-3-6-17(24)26-11-16(23)22-18-15(20)9-13(19)10-21-18/h2,4-5,8-10H,3,6-7,11H2,1H3,(H,21,22,23)
InChIKeyGRGVWLAKNIPZJE-UHFFFAOYSA-N
XLogP4.04
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.26
LogP ≤ 54.04
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

[2-(3-chloroanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate
CID 7167454
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate
CID 7147965
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 2377635
[2-(3-acetamidoanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate
CID 7147989
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate
CID 8527877
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-(3-methylphenoxy)propanoate
CID 9139420
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate
CID 7148116
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate
CID 8947436
[2-(3-methylanilino)-2-oxoethyl] 4-(3-bromophenoxy)butanoate
CID 7212127
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate
CID 7148015
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-(phenylcarbamoylamino)propanoate
CID 7805358
[2-(3-nitroanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate
CID 7167500

Frequently Asked Questions

What is the IUPAC name of [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate?
The IUPAC name of [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate (CID 7148014) is [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate.
What is the SMILES notation for [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate?
The canonical SMILES for [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate is Cc1cccc(OCCCC(=O)OCC(=O)Nc2ncc(Cl)cc2Cl)c1.
What is the InChIKey of [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate?
The InChIKey is GRGVWLAKNIPZJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2N2O4/c1-12-4-2-5-14(8-12)25-7-3-6-17(24)26-11-16(23)22-18-15(20)9-13(19)10-21-18/h2,4-5,8-10H,3,6-7,11H2,1H3,(H,21,22,23).
What are the key properties of [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate?
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate has a molecular weight of 397.26 g/mol, XLogP of 4.04, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate is sourced from PubChem (CID 7148014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).