ethyl 3-benzyl-4-[benzyl(methyl)amino]butanoate

C21H27NO2 — CID 166446813

IUPACethyl 3-benzyl-4-[benzyl(methyl)amino]butanoate
SMILESCCOC(=O)CC(Cc1ccccc1)CN(C)Cc1ccccc1
InChIInChI=1S/C21H27NO2/c1-3-24-21(23)15-20(14-18-10-6-4-7-11-18)17-22(2)16-19-12-8-5-9-13-19/h4-13,20H,3,14-17H2,1-2H3
InChIKeySWVVMZLBOAOPQG-UHFFFAOYSA-N
MW325.45 g/mol
LogP3.93
Rot. Bonds9

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

ethyl 3-benzyl-4-[benzyl(methyl)amino]butanoate (PubChem CID 166446813) has the molecular formula C21H27NO2 and a molecular weight of 325.45 g/mol. Its IUPAC name is ethyl 3-benzyl-4-[benzyl(methyl)amino]butanoate.

Molecular Properties

Compound Nameethyl 3-benzyl-4-[benzyl(methyl)amino]butanoate
PubChem CID166446813
Molecular FormulaC21H27NO2
Molecular Weight325.45 g/mol
Exact Mass325.20
IUPAC Nameethyl 3-benzyl-4-[benzyl(methyl)amino]butanoate
SMILESCCOC(=O)CC(Cc1ccccc1)CN(C)Cc1ccccc1
InChIInChI=1S/C21H27NO2/c1-3-24-21(23)15-20(14-18-10-6-4-7-11-18)17-22(2)16-19-12-8-5-9-13-19/h4-13,20H,3,14-17H2,1-2H3
InChIKeySWVVMZLBOAOPQG-UHFFFAOYSA-N
XLogP3.93
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

diethyl (2S)-2-benzylbutanedioate
CID 24748926
ethyl (3S,4S)-4-(dibenzylamino)-3-hydroxy-5-phenylpentanoate
CID 14463509
ethyl 2-[benzyl-(2-ethoxy-2-oxoethyl)amino]acetate
CID 5235503
diethyl (3S)-2-benzyl-3-hydroxybutanedioate
CID 57289528
diethyl (2S,3R)-2-benzyl-3-hydroxybutanedioate
CID 12567693
ethyl 3-benzyl-4-oxobutanoate
CID 54373110
ethyl 2-[(2-amino-3-phenylpropanoyl)-benzylamino]acetate
CID 22721819
(3R)-3-benzyl-4-ethoxy-4-oxobutanoic acid
CID 15021598
ethyl 3-hydroxy-4-[(3-methoxyphenyl)methyl-methylamino]butanoate
CID 82768923
2-benzyl-4-ethoxy-3-hydroxy-4-oxobutanoic acid
CID 22022904
ethyl (3R,4R)-4-(dibenzylamino)-3-hydroxy-5-(4-methoxyphenyl)pentanoate
CID 11213030
benzyl 3-[(dimethylamino)methyl]pentanoate
CID 166987758

Frequently Asked Questions

What is the IUPAC name of ethyl 3-benzyl-4-[benzyl(methyl)amino]butanoate?
The IUPAC name of ethyl 3-benzyl-4-[benzyl(methyl)amino]butanoate (CID 166446813) is ethyl 3-benzyl-4-[benzyl(methyl)amino]butanoate.
What is the SMILES notation for ethyl 3-benzyl-4-[benzyl(methyl)amino]butanoate?
The canonical SMILES for ethyl 3-benzyl-4-[benzyl(methyl)amino]butanoate is CCOC(=O)CC(Cc1ccccc1)CN(C)Cc1ccccc1.
What is the InChIKey of ethyl 3-benzyl-4-[benzyl(methyl)amino]butanoate?
The InChIKey is SWVVMZLBOAOPQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO2/c1-3-24-21(23)15-20(14-18-10-6-4-7-11-18)17-22(2)16-19-12-8-5-9-13-19/h4-13,20H,3,14-17H2,1-2H3.
What are the key properties of ethyl 3-benzyl-4-[benzyl(methyl)amino]butanoate?
ethyl 3-benzyl-4-[benzyl(methyl)amino]butanoate has a molecular weight of 325.45 g/mol, XLogP of 3.93, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-benzyl-4-[benzyl(methyl)amino]butanoate is sourced from PubChem (CID 166446813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).