3-[[4-(4-hydroxypiperidin-1-yl)-3-methoxyphenyl]methylamino]propanoic acid

C16H24N2O4 — CID 84754745

IUPAC3-[[4-(4-hydroxypiperidin-1-yl)-3-methoxyphenyl]methylamino]propanoic acid
SMILESCOc1cc(CNCCC(=O)O)ccc1N1CCC(O)CC1
InChIInChI=1S/C16H24N2O4/c1-22-15-10-12(11-17-7-4-16(20)21)2-3-14(15)18-8-5-13(19)6-9-18/h2-3,10,13,17,19H,4-9,11H2,1H3,(H,20,21)
InChIKeyJLTZTEAXNPLZRC-UHFFFAOYSA-N
MW308.38 g/mol
LogP1.22
Rot. Bonds7

About 3-[[4-(4-hydroxypiperidin-1-yl)-3-methoxyphenyl]methylamino]propanoic acid

3-[[4-(4-hydroxypiperidin-1-yl)-3-methoxyphenyl]methylamino]propanoic acid (PubChem CID 84754745) has the molecular formula C16H24N2O4 and a molecular weight of 308.38 g/mol. Its IUPAC name is 3-[[4-(4-hydroxypiperidin-1-yl)-3-methoxyphenyl]methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[4-(4-hydroxypiperidin-1-yl)-3-methoxyphenyl]methylamino]propanoic acid
PubChem CID84754745
Molecular FormulaC16H24N2O4
Molecular Weight308.38 g/mol
Exact Mass308.17
IUPAC Name3-[[4-(4-hydroxypiperidin-1-yl)-3-methoxyphenyl]methylamino]propanoic acid
SMILESCOc1cc(CNCCC(=O)O)ccc1N1CCC(O)CC1
InChIInChI=1S/C16H24N2O4/c1-22-15-10-12(11-17-7-4-16(20)21)2-3-14(15)18-8-5-13(19)6-9-18/h2-3,10,13,17,19H,4-9,11H2,1H3,(H,20,21)
InChIKeyJLTZTEAXNPLZRC-UHFFFAOYSA-N
XLogP1.22
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[4-[(3-hydroxypropylamino)methyl]-2-methoxyphenyl]piperidin-4-ol
CID 84754739
1-[4-[[2-(dimethylamino)ethylamino]methyl]-2-methoxyphenyl]piperidin-4-ol
CID 84747778
2-[[3-ethoxy-4-(4-hydroxypiperidin-1-yl)phenyl]methylamino]acetic acid
CID 84749928
1-[2-methoxy-4-[(propan-2-ylamino)methyl]phenyl]piperidin-4-ol
CID 84754741
1-[2-ethoxy-4-(propylaminomethyl)phenyl]piperidin-4-ol
CID 84749929
3-[[4-fluoro-3-(4-methylpiperidin-1-yl)phenyl]methylamino]propanoic acid
CID 84753389
N-[[4-(azepan-1-yl)-3-methoxyphenyl]methyl]propan-1-amine
CID 84754166
3-[(3-ethoxy-4-methoxyphenyl)methylamino]propanoic acid;hydrochloride
CID 163331515
2-methoxy-N-[(3-methoxy-4-piperidin-1-ylphenyl)methyl]ethanamine
CID 84754658
3-[(3-methoxy-4-piperidin-1-ylphenyl)methyl-methylamino]propanoic acid
CID 84754666
3-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylamino]propanoic acid
CID 102536557
1-[4-[(dimethylamino)methyl]-2-methoxyphenyl]piperidine-4-carboxylic acid
CID 84754136

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-hydroxypiperidin-1-yl)-3-methoxyphenyl]methylamino]propanoic acid?
The IUPAC name of 3-[[4-(4-hydroxypiperidin-1-yl)-3-methoxyphenyl]methylamino]propanoic acid (CID 84754745) is 3-[[4-(4-hydroxypiperidin-1-yl)-3-methoxyphenyl]methylamino]propanoic acid.
What is the SMILES notation for 3-[[4-(4-hydroxypiperidin-1-yl)-3-methoxyphenyl]methylamino]propanoic acid?
The canonical SMILES for 3-[[4-(4-hydroxypiperidin-1-yl)-3-methoxyphenyl]methylamino]propanoic acid is COc1cc(CNCCC(=O)O)ccc1N1CCC(O)CC1.
What is the InChIKey of 3-[[4-(4-hydroxypiperidin-1-yl)-3-methoxyphenyl]methylamino]propanoic acid?
The InChIKey is JLTZTEAXNPLZRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O4/c1-22-15-10-12(11-17-7-4-16(20)21)2-3-14(15)18-8-5-13(19)6-9-18/h2-3,10,13,17,19H,4-9,11H2,1H3,(H,20,21).
What are the key properties of 3-[[4-(4-hydroxypiperidin-1-yl)-3-methoxyphenyl]methylamino]propanoic acid?
3-[[4-(4-hydroxypiperidin-1-yl)-3-methoxyphenyl]methylamino]propanoic acid has a molecular weight of 308.38 g/mol, XLogP of 1.22, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-hydroxypiperidin-1-yl)-3-methoxyphenyl]methylamino]propanoic acid is sourced from PubChem (CID 84754745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).