ethyl 3-[4-(3-amino-2-hydroxy-4-methylpentoxy)-3-methoxyphenyl]propanoate

C18H29NO5 — CID 70493477

IUPACethyl 3-[4-(3-amino-2-hydroxy-4-methylpentoxy)-3-methoxyphenyl]propanoate
SMILESCCOC(=O)CCc1ccc(OCC(O)C(N)C(C)C)c(OC)c1
InChIInChI=1S/C18H29NO5/c1-5-23-17(21)9-7-13-6-8-15(16(10-13)22-4)24-11-14(20)18(19)12(2)3/h6,8,10,12,14,18,20H,5,7,9,11,19H2,1-4H3
InChIKeyBXRBGUOTBACZCP-UHFFFAOYSA-N
MW339.43 g/mol
LogP1.91
Rot. Bonds10

About ethyl 3-[4-(3-amino-2-hydroxy-4-methylpentoxy)-3-methoxyphenyl]propanoate

ethyl 3-[4-(3-amino-2-hydroxy-4-methylpentoxy)-3-methoxyphenyl]propanoate (PubChem CID 70493477) has the molecular formula C18H29NO5 and a molecular weight of 339.43 g/mol. Its IUPAC name is ethyl 3-[4-(3-amino-2-hydroxy-4-methylpentoxy)-3-methoxyphenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-(3-amino-2-hydroxy-4-methylpentoxy)-3-methoxyphenyl]propanoate
PubChem CID70493477
Molecular FormulaC18H29NO5
Molecular Weight339.43 g/mol
Exact Mass339.20
IUPAC Nameethyl 3-[4-(3-amino-2-hydroxy-4-methylpentoxy)-3-methoxyphenyl]propanoate
SMILESCCOC(=O)CCc1ccc(OCC(O)C(N)C(C)C)c(OC)c1
InChIInChI=1S/C18H29NO5/c1-5-23-17(21)9-7-13-6-8-15(16(10-13)22-4)24-11-14(20)18(19)12(2)3/h6,8,10,12,14,18,20H,5,7,9,11,19H2,1-4H3
InChIKeyBXRBGUOTBACZCP-UHFFFAOYSA-N
XLogP1.91
TPSA91.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.43
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-(3-ethyl-4-methoxyphenyl)propanoate
CID 58566699
ethyl 3-(3-hydroxy-4-methoxyphenyl)propanoate
CID 10867928
ethyl 5-(3,4-dimethoxyphenyl)pentanoate
CID 15833333
methyl 3-[4-(3-amino-2-hydroxy-4-methylpentoxy)phenyl]propanoate
CID 70496026
ethyl (3R)-3-amino-5-(3,4-dimethoxyphenyl)pentanoate
CID 23533716
ethyl 2-[4-(2-aminobutyl)-2-methoxyphenoxy]acetate
CID 60906795
ethyl 3-[3-(difluoromethoxy)-4-fluorophenyl]propanoate
CID 134632500
3-(4-ethoxy-3-methoxyphenyl)-N-(2-methylpropyl)propanamide
CID 19221699
(2R)-4-(4-ethoxy-3-methoxyphenyl)butan-2-ol
CID 94920372
ethyl 3-[4-[5-(3-hydroxypropyl)-2-methoxyphenoxy]phenyl]propanoate
CID 71497129
1-(3,4-dimethoxyphenyl)-4-methylpentan-3-one
CID 64503586
(4-chlorophenyl) 3-(4-ethoxy-3-methoxyphenyl)propanoate
CID 19221915

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(3-amino-2-hydroxy-4-methylpentoxy)-3-methoxyphenyl]propanoate?
The IUPAC name of ethyl 3-[4-(3-amino-2-hydroxy-4-methylpentoxy)-3-methoxyphenyl]propanoate (CID 70493477) is ethyl 3-[4-(3-amino-2-hydroxy-4-methylpentoxy)-3-methoxyphenyl]propanoate.
What is the SMILES notation for ethyl 3-[4-(3-amino-2-hydroxy-4-methylpentoxy)-3-methoxyphenyl]propanoate?
The canonical SMILES for ethyl 3-[4-(3-amino-2-hydroxy-4-methylpentoxy)-3-methoxyphenyl]propanoate is CCOC(=O)CCc1ccc(OCC(O)C(N)C(C)C)c(OC)c1.
What is the InChIKey of ethyl 3-[4-(3-amino-2-hydroxy-4-methylpentoxy)-3-methoxyphenyl]propanoate?
The InChIKey is BXRBGUOTBACZCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO5/c1-5-23-17(21)9-7-13-6-8-15(16(10-13)22-4)24-11-14(20)18(19)12(2)3/h6,8,10,12,14,18,20H,5,7,9,11,19H2,1-4H3.
What are the key properties of ethyl 3-[4-(3-amino-2-hydroxy-4-methylpentoxy)-3-methoxyphenyl]propanoate?
ethyl 3-[4-(3-amino-2-hydroxy-4-methylpentoxy)-3-methoxyphenyl]propanoate has a molecular weight of 339.43 g/mol, XLogP of 1.91, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(3-amino-2-hydroxy-4-methylpentoxy)-3-methoxyphenyl]propanoate is sourced from PubChem (CID 70493477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).