2-[(3-ethoxyphenyl)methylamino]-3-(6-methyl-2-pyridinyl)propanoic acid

C18H22N2O3 — CID 167891656

IUPAC2-[(3-ethoxyphenyl)methylamino]-3-(6-methyl-2-pyridinyl)propanoic acid
SMILESCCOc1cccc(CNC(Cc2cccc(C)n2)C(=O)O)c1
InChIInChI=1S/C18H22N2O3/c1-3-23-16-9-5-7-14(10-16)12-19-17(18(21)22)11-15-8-4-6-13(2)20-15/h4-10,17,19H,3,11-12H2,1-2H3,(H,21,22)
InChIKeyJHOPQBQECLPEPZ-UHFFFAOYSA-N
MW314.39 g/mol
LogP2.57
Rot. Bonds8

About 2-[(3-ethoxyphenyl)methylamino]-3-(6-methyl-2-pyridinyl)propanoic acid

2-[(3-ethoxyphenyl)methylamino]-3-(6-methyl-2-pyridinyl)propanoic acid (PubChem CID 167891656) has the molecular formula C18H22N2O3 and a molecular weight of 314.39 g/mol. Its IUPAC name is 2-[(3-ethoxyphenyl)methylamino]-3-(6-methyl-2-pyridinyl)propanoic acid.

Molecular Properties

Compound Name2-[(3-ethoxyphenyl)methylamino]-3-(6-methyl-2-pyridinyl)propanoic acid
PubChem CID167891656
Molecular FormulaC18H22N2O3
Molecular Weight314.39 g/mol
Exact Mass314.16
IUPAC Name2-[(3-ethoxyphenyl)methylamino]-3-(6-methyl-2-pyridinyl)propanoic acid
SMILESCCOc1cccc(CNC(Cc2cccc(C)n2)C(=O)O)c1
InChIInChI=1S/C18H22N2O3/c1-3-23-16-9-5-7-14(10-16)12-19-17(18(21)22)11-15-8-4-6-13(2)20-15/h4-10,17,19H,3,11-12H2,1-2H3,(H,21,22)
InChIKeyJHOPQBQECLPEPZ-UHFFFAOYSA-N
XLogP2.57
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-ethoxyphenyl)methylamino]propanoic acid
CID 61499824
(2R)-3-phenyl-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methylamino]propanoic acid
CID 120511530
2-cyclopropyl-2-[(3-ethoxyphenyl)methylamino]acetic acid
CID 65059963
2-[(3-phenylmethoxyphenyl)methylamino]pentanoic acid
CID 120509588
(2S)-2-[(3-phenoxyphenyl)methylamino]-3-phenylpropanoic acid
CID 99796479
2-[[3-(2,2,2-trifluoroethoxy)phenyl]methylamino]pentanoic acid
CID 120509529
ethyl 2-[(3-methoxyphenyl)methylamino]pentanoate
CID 79040770
3-(3-ethoxyphenyl)-2-methylpropanoic acid;zinc
CID 175118835
2-[(3-ethoxyphenyl)methylamino]-N-pentan-3-ylpropanamide
CID 60872987
N-methyl-1-[3-[(6-methyl-2-pyridinyl)methoxy]phenyl]methanamine
CID 79268111
4-[(3-ethoxyphenyl)methylamino]-2,3-dimethyl-4-oxobutanoic acid
CID 103496650
(2R)-N-[(3-ethoxyphenyl)methyl]butan-2-amine
CID 40726178

Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethoxyphenyl)methylamino]-3-(6-methyl-2-pyridinyl)propanoic acid?
The IUPAC name of 2-[(3-ethoxyphenyl)methylamino]-3-(6-methyl-2-pyridinyl)propanoic acid (CID 167891656) is 2-[(3-ethoxyphenyl)methylamino]-3-(6-methyl-2-pyridinyl)propanoic acid.
What is the SMILES notation for 2-[(3-ethoxyphenyl)methylamino]-3-(6-methyl-2-pyridinyl)propanoic acid?
The canonical SMILES for 2-[(3-ethoxyphenyl)methylamino]-3-(6-methyl-2-pyridinyl)propanoic acid is CCOc1cccc(CNC(Cc2cccc(C)n2)C(=O)O)c1.
What is the InChIKey of 2-[(3-ethoxyphenyl)methylamino]-3-(6-methyl-2-pyridinyl)propanoic acid?
The InChIKey is JHOPQBQECLPEPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-3-23-16-9-5-7-14(10-16)12-19-17(18(21)22)11-15-8-4-6-13(2)20-15/h4-10,17,19H,3,11-12H2,1-2H3,(H,21,22).
What are the key properties of 2-[(3-ethoxyphenyl)methylamino]-3-(6-methyl-2-pyridinyl)propanoic acid?
2-[(3-ethoxyphenyl)methylamino]-3-(6-methyl-2-pyridinyl)propanoic acid has a molecular weight of 314.39 g/mol, XLogP of 2.57, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethoxyphenyl)methylamino]-3-(6-methyl-2-pyridinyl)propanoic acid is sourced from PubChem (CID 167891656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).