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Ethyl 3-[[3-(3-chloroanilino)-3-oxopropyl]-methylamino]propanoate

C15H21ClN2O3 — CID 62013389

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACethyl 3-[[3-(3-chloroanilino)-3-oxopropyl]-methylamino]propanoate
SMILESCCOC(=O)CCN(C)CCC(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C15H21ClN2O3/c1-3-21-15(20)8-10-18(2)9-7-14(19)17-13-6-4-5-12(16)11-13/h4-6,11H,3,7-10H2,1-2H3,(H,17,19)
InChIKeyULYAESXZASNLIW-UHFFFAOYSA-N
MW312.80 g/mol
LogP2.55
Rot. Bonds8

About Ethyl 3-[[3-(3-chloroanilino)-3-oxopropyl]-methylamino]propanoate

Ethyl 3-[[3-(3-chloroanilino)-3-oxopropyl]-methylamino]propanoate (PubChem CID 62013389) has the molecular formula C15H21ClN2O3 and a molecular weight of 312.80 g/mol. Its IUPAC name is ethyl 3-[[3-(3-chloroanilino)-3-oxopropyl]-methylamino]propanoate.

Molecular Properties

Compound NameEthyl 3-[[3-(3-chloroanilino)-3-oxopropyl]-methylamino]propanoate
PubChem CID62013389
Molecular FormulaC15H21ClN2O3
Molecular Weight312.80 g/mol
Exact Mass312.12
IUPAC Nameethyl 3-[[3-(3-chloroanilino)-3-oxopropyl]-methylamino]propanoate
SMILESCCOC(=O)CCN(C)CCC(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C15H21ClN2O3/c1-3-21-15(20)8-10-18(2)9-7-14(19)17-13-6-4-5-12(16)11-13/h4-6,11H,3,7-10H2,1-2H3,(H,17,19)
InChIKeyULYAESXZASNLIW-UHFFFAOYSA-N
XLogP2.55
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of Ethyl 3-[[3-(3-chloroanilino)-3-oxopropyl]-methylamino]propanoate?
The IUPAC name of Ethyl 3-[[3-(3-chloroanilino)-3-oxopropyl]-methylamino]propanoate (CID 62013389) is ethyl 3-[[3-(3-chloroanilino)-3-oxopropyl]-methylamino]propanoate.
What is the SMILES notation for Ethyl 3-[[3-(3-chloroanilino)-3-oxopropyl]-methylamino]propanoate?
The canonical SMILES for Ethyl 3-[[3-(3-chloroanilino)-3-oxopropyl]-methylamino]propanoate is CCOC(=O)CCN(C)CCC(=O)Nc1cccc(Cl)c1.
What is the InChIKey of Ethyl 3-[[3-(3-chloroanilino)-3-oxopropyl]-methylamino]propanoate?
The InChIKey is ULYAESXZASNLIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O3/c1-3-21-15(20)8-10-18(2)9-7-14(19)17-13-6-4-5-12(16)11-13/h4-6,11H,3,7-10H2,1-2H3,(H,17,19).
What are the key properties of Ethyl 3-[[3-(3-chloroanilino)-3-oxopropyl]-methylamino]propanoate?
Ethyl 3-[[3-(3-chloroanilino)-3-oxopropyl]-methylamino]propanoate has a molecular weight of 312.80 g/mol, XLogP of 2.55, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Ethyl 3-[[3-(3-chloroanilino)-3-oxopropyl]-methylamino]propanoate is sourced from PubChem (CID 62013389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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