methyl 4-[benzyl-(3-ethoxy-3-oxopropyl)amino]butanoate

C17H25NO4 — CID 67423853

IUPACmethyl 4-[benzyl-(3-ethoxy-3-oxopropyl)amino]butanoate
SMILESCCOC(=O)CCN(CCCC(=O)OC)Cc1ccccc1
InChIInChI=1S/C17H25NO4/c1-3-22-17(20)11-13-18(12-7-10-16(19)21-2)14-15-8-5-4-6-9-15/h4-6,8-9H,3,7,10-14H2,1-2H3
InChIKeyJKVDMNOJGJYNRU-UHFFFAOYSA-N
MW307.39 g/mol
LogP2.39
Rot. Bonds10

About methyl 4-[benzyl-(3-ethoxy-3-oxopropyl)amino]butanoate

methyl 4-[benzyl-(3-ethoxy-3-oxopropyl)amino]butanoate (PubChem CID 67423853) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is methyl 4-[benzyl-(3-ethoxy-3-oxopropyl)amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[benzyl-(3-ethoxy-3-oxopropyl)amino]butanoate
PubChem CID67423853
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Namemethyl 4-[benzyl-(3-ethoxy-3-oxopropyl)amino]butanoate
SMILESCCOC(=O)CCN(CCCC(=O)OC)Cc1ccccc1
InChIInChI=1S/C17H25NO4/c1-3-22-17(20)11-13-18(12-7-10-16(19)21-2)14-15-8-5-4-6-9-15/h4-6,8-9H,3,7,10-14H2,1-2H3
InChIKeyJKVDMNOJGJYNRU-UHFFFAOYSA-N
XLogP2.39
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[benzyl-(3-ethoxy-3-oxopropyl)amino]butanoate?
The IUPAC name of methyl 4-[benzyl-(3-ethoxy-3-oxopropyl)amino]butanoate (CID 67423853) is methyl 4-[benzyl-(3-ethoxy-3-oxopropyl)amino]butanoate.
What is the SMILES notation for methyl 4-[benzyl-(3-ethoxy-3-oxopropyl)amino]butanoate?
The canonical SMILES for methyl 4-[benzyl-(3-ethoxy-3-oxopropyl)amino]butanoate is CCOC(=O)CCN(CCCC(=O)OC)Cc1ccccc1.
What is the InChIKey of methyl 4-[benzyl-(3-ethoxy-3-oxopropyl)amino]butanoate?
The InChIKey is JKVDMNOJGJYNRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4/c1-3-22-17(20)11-13-18(12-7-10-16(19)21-2)14-15-8-5-4-6-9-15/h4-6,8-9H,3,7,10-14H2,1-2H3.
What are the key properties of methyl 4-[benzyl-(3-ethoxy-3-oxopropyl)amino]butanoate?
methyl 4-[benzyl-(3-ethoxy-3-oxopropyl)amino]butanoate has a molecular weight of 307.39 g/mol, XLogP of 2.39, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[benzyl-(3-ethoxy-3-oxopropyl)amino]butanoate is sourced from PubChem (CID 67423853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).