3-[1-(3-ethoxy-4-methoxyphenyl)propan-2-yl-methylamino]propanoic acid

C16H25NO4 — CID 84751639

IUPAC3-[1-(3-ethoxy-4-methoxyphenyl)propan-2-yl-methylamino]propanoic acid
SMILESCCOc1cc(CC(C)N(C)CCC(=O)O)ccc1OC
InChIInChI=1S/C16H25NO4/c1-5-21-15-11-13(6-7-14(15)20-4)10-12(2)17(3)9-8-16(18)19/h6-7,11-12H,5,8-10H2,1-4H3,(H,18,19)
InChIKeyWRWYZBUIZLUIMI-UHFFFAOYSA-N
MW295.38 g/mol
LogP2.43
Rot. Bonds9

About 3-[1-(3-ethoxy-4-methoxyphenyl)propan-2-yl-methylamino]propanoic acid

3-[1-(3-ethoxy-4-methoxyphenyl)propan-2-yl-methylamino]propanoic acid (PubChem CID 84751639) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is 3-[1-(3-ethoxy-4-methoxyphenyl)propan-2-yl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[1-(3-ethoxy-4-methoxyphenyl)propan-2-yl-methylamino]propanoic acid
PubChem CID84751639
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Name3-[1-(3-ethoxy-4-methoxyphenyl)propan-2-yl-methylamino]propanoic acid
SMILESCCOc1cc(CC(C)N(C)CCC(=O)O)ccc1OC
InChIInChI=1S/C16H25NO4/c1-5-21-15-11-13(6-7-14(15)20-4)10-12(2)17(3)9-8-16(18)19/h6-7,11-12H,5,8-10H2,1-4H3,(H,18,19)
InChIKeyWRWYZBUIZLUIMI-UHFFFAOYSA-N
XLogP2.43
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1-(4-ethoxy-3-methoxyphenyl)propan-2-yl-methylamino]propanoic acid
CID 84751641
3-[1-(3-amino-4-methoxyphenyl)propan-2-yl-methylamino]propanoic acid
CID 82256121
3-[(3-ethoxy-4-methoxyphenyl)methylamino]propanoic acid;hydrochloride
CID 163331515
2-[(3-ethoxy-4-methoxyphenyl)methyl]-3-methylbutanoic acid
CID 84752900
3-[1-(2,5-dimethoxyphenyl)propan-2-yl-methylamino]propanoic acid
CID 84751636
2-(3-ethoxy-4-methoxyphenyl)acetic acid
CID 7144569
3-[1-(3,4-difluorophenyl)propan-2-yl-methylamino]propanoic acid
CID 84750047
4-(3,4-diethoxyphenyl)-3-(dimethylamino)butanoic acid
CID 82352468
2-[1-(3-amino-4-ethoxyphenyl)propan-2-yl-methylamino]acetic acid
CID 82256147
3-[(3-ethoxy-4-methoxyphenyl)methylcarbamoylamino]propanoic acid
CID 122002229
1-amino-1-[1-(3,4-diethoxyphenyl)propan-2-yl]urea
CID 118285034
3-[2-ethoxy-N-methyl-4-[(propan-2-ylamino)methyl]anilino]propanoic acid
CID 84749807

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-ethoxy-4-methoxyphenyl)propan-2-yl-methylamino]propanoic acid?
The IUPAC name of 3-[1-(3-ethoxy-4-methoxyphenyl)propan-2-yl-methylamino]propanoic acid (CID 84751639) is 3-[1-(3-ethoxy-4-methoxyphenyl)propan-2-yl-methylamino]propanoic acid.
What is the SMILES notation for 3-[1-(3-ethoxy-4-methoxyphenyl)propan-2-yl-methylamino]propanoic acid?
The canonical SMILES for 3-[1-(3-ethoxy-4-methoxyphenyl)propan-2-yl-methylamino]propanoic acid is CCOc1cc(CC(C)N(C)CCC(=O)O)ccc1OC.
What is the InChIKey of 3-[1-(3-ethoxy-4-methoxyphenyl)propan-2-yl-methylamino]propanoic acid?
The InChIKey is WRWYZBUIZLUIMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO4/c1-5-21-15-11-13(6-7-14(15)20-4)10-12(2)17(3)9-8-16(18)19/h6-7,11-12H,5,8-10H2,1-4H3,(H,18,19).
What are the key properties of 3-[1-(3-ethoxy-4-methoxyphenyl)propan-2-yl-methylamino]propanoic acid?
3-[1-(3-ethoxy-4-methoxyphenyl)propan-2-yl-methylamino]propanoic acid has a molecular weight of 295.38 g/mol, XLogP of 2.43, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-ethoxy-4-methoxyphenyl)propan-2-yl-methylamino]propanoic acid is sourced from PubChem (CID 84751639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).