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

C16H25NO4 — CID 84751641

IUPAC3-[1-(4-ethoxy-3-methoxyphenyl)propan-2-yl-methylamino]propanoic acid
SMILESCCOc1ccc(CC(C)N(C)CCC(=O)O)cc1OC
InChIInChI=1S/C16H25NO4/c1-5-21-14-7-6-13(11-15(14)20-4)10-12(2)17(3)9-8-16(18)19/h6-7,11-12H,5,8-10H2,1-4H3,(H,18,19)
InChIKeyAWFJWPOSKPQKLC-UHFFFAOYSA-N
MW295.38 g/mol
LogP2.43
Rot. Bonds9

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

3-[1-(4-ethoxy-3-methoxyphenyl)propan-2-yl-methylamino]propanoic acid (PubChem CID 84751641) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is 3-[1-(4-ethoxy-3-methoxyphenyl)propan-2-yl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[1-(4-ethoxy-3-methoxyphenyl)propan-2-yl-methylamino]propanoic acid
PubChem CID84751641
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Name3-[1-(4-ethoxy-3-methoxyphenyl)propan-2-yl-methylamino]propanoic acid
SMILESCCOc1ccc(CC(C)N(C)CCC(=O)O)cc1OC
InChIInChI=1S/C16H25NO4/c1-5-21-14-7-6-13(11-15(14)20-4)10-12(2)17(3)9-8-16(18)19/h6-7,11-12H,5,8-10H2,1-4H3,(H,18,19)
InChIKeyAWFJWPOSKPQKLC-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-(3-ethoxy-4-methoxyphenyl)propan-2-yl-methylamino]propanoic acid
CID 84751639
3-[1-(3-amino-4-methoxyphenyl)propan-2-yl-methylamino]propanoic acid
CID 82256121
(2R)-2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-N-methylpropanamide
CID 8694700
4-(4-ethoxy-3-methoxyphenyl)butanoic acid
CID 82265678
3-[1-(2,5-dimethoxyphenyl)propan-2-yl-methylamino]propanoic acid
CID 84751636
2-amino-3-(4-ethoxy-3-methoxyphenyl)propanoic acid
CID 54846805
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-[2-ethoxy-N-methyl-4-[(propan-2-ylamino)methyl]anilino]propanoic acid
CID 84749807
(2S)-2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-N-(propan-2-ylcarbamoyl)propanamide
CID 9494705
3-[1-(3,4-dimethoxyphenyl)ethyl-methylamino]propanoic acid
CID 2902334

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-ethoxy-3-methoxyphenyl)propan-2-yl-methylamino]propanoic acid?
The IUPAC name of 3-[1-(4-ethoxy-3-methoxyphenyl)propan-2-yl-methylamino]propanoic acid (CID 84751641) is 3-[1-(4-ethoxy-3-methoxyphenyl)propan-2-yl-methylamino]propanoic acid.
What is the SMILES notation for 3-[1-(4-ethoxy-3-methoxyphenyl)propan-2-yl-methylamino]propanoic acid?
The canonical SMILES for 3-[1-(4-ethoxy-3-methoxyphenyl)propan-2-yl-methylamino]propanoic acid is CCOc1ccc(CC(C)N(C)CCC(=O)O)cc1OC.
What is the InChIKey of 3-[1-(4-ethoxy-3-methoxyphenyl)propan-2-yl-methylamino]propanoic acid?
The InChIKey is AWFJWPOSKPQKLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO4/c1-5-21-14-7-6-13(11-15(14)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-(4-ethoxy-3-methoxyphenyl)propan-2-yl-methylamino]propanoic acid?
3-[1-(4-ethoxy-3-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-(4-ethoxy-3-methoxyphenyl)propan-2-yl-methylamino]propanoic acid is sourced from PubChem (CID 84751641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).