3-[(3-methoxy-4-piperidin-1-ylphenyl)methyl-methylamino]propanoic acid

C17H26N2O3 — CID 84754666

IUPAC3-[(3-methoxy-4-piperidin-1-ylphenyl)methyl-methylamino]propanoic acid
SMILESCOc1cc(CN(C)CCC(=O)O)ccc1N1CCCCC1
InChIInChI=1S/C17H26N2O3/c1-18(11-8-17(20)21)13-14-6-7-15(16(12-14)22-2)19-9-4-3-5-10-19/h6-7,12H,3-5,8-11,13H2,1-2H3,(H,20,21)
InChIKeyRGVIQPTUYRRRAK-UHFFFAOYSA-N
MW306.41 g/mol
LogP2.59
Rot. Bonds7

About 3-[(3-methoxy-4-piperidin-1-ylphenyl)methyl-methylamino]propanoic acid

3-[(3-methoxy-4-piperidin-1-ylphenyl)methyl-methylamino]propanoic acid (PubChem CID 84754666) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is 3-[(3-methoxy-4-piperidin-1-ylphenyl)methyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(3-methoxy-4-piperidin-1-ylphenyl)methyl-methylamino]propanoic acid
PubChem CID84754666
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Name3-[(3-methoxy-4-piperidin-1-ylphenyl)methyl-methylamino]propanoic acid
SMILESCOc1cc(CN(C)CCC(=O)O)ccc1N1CCCCC1
InChIInChI=1S/C17H26N2O3/c1-18(11-8-17(20)21)13-14-6-7-15(16(12-14)22-2)19-9-4-3-5-10-19/h6-7,12H,3-5,8-11,13H2,1-2H3,(H,20,21)
InChIKeyRGVIQPTUYRRRAK-UHFFFAOYSA-N
XLogP2.59
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[(dimethylamino)methyl]-2-methoxyphenyl]piperidine-4-carboxylic acid
CID 84754136
3-[(3,4-dimethoxyphenyl)methyl-methylamino]-1-piperidin-1-ylpropan-1-one
CID 47027251
4-[(3,4-dimethoxyphenyl)methyl-methylamino]butanoic acid
CID 39366066
3-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]propanoic acid
CID 60648152
3-[[4-(4-hydroxypiperidin-1-yl)-3-methoxyphenyl]methylamino]propanoic acid
CID 84754745
N-[[4-(azepan-1-yl)-3-methoxyphenyl]methyl]cyclopropanamine
CID 84754178
N-[(3-methoxy-4-piperidin-1-ylphenyl)methyl]cyclopropanamine
CID 84754664
N-[[4-(azepan-1-yl)-3-methoxyphenyl]methyl]propan-1-amine
CID 84754166
2-methoxy-N-[(3-methoxy-4-piperidin-1-ylphenyl)methyl]ethanamine
CID 84754658
4-(2,5-dimethoxy-4-piperidin-1-ylphenyl)butanoic acid
CID 117492352
3-[methyl-[[3-(piperidine-1-carbonyl)phenyl]methyl]amino]propanoic acid
CID 119911984
4-(azepan-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-3-nitrobenzamide
CID 25332950

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methoxy-4-piperidin-1-ylphenyl)methyl-methylamino]propanoic acid?
The IUPAC name of 3-[(3-methoxy-4-piperidin-1-ylphenyl)methyl-methylamino]propanoic acid (CID 84754666) is 3-[(3-methoxy-4-piperidin-1-ylphenyl)methyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[(3-methoxy-4-piperidin-1-ylphenyl)methyl-methylamino]propanoic acid?
The canonical SMILES for 3-[(3-methoxy-4-piperidin-1-ylphenyl)methyl-methylamino]propanoic acid is COc1cc(CN(C)CCC(=O)O)ccc1N1CCCCC1.
What is the InChIKey of 3-[(3-methoxy-4-piperidin-1-ylphenyl)methyl-methylamino]propanoic acid?
The InChIKey is RGVIQPTUYRRRAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3/c1-18(11-8-17(20)21)13-14-6-7-15(16(12-14)22-2)19-9-4-3-5-10-19/h6-7,12H,3-5,8-11,13H2,1-2H3,(H,20,21).
What are the key properties of 3-[(3-methoxy-4-piperidin-1-ylphenyl)methyl-methylamino]propanoic acid?
3-[(3-methoxy-4-piperidin-1-ylphenyl)methyl-methylamino]propanoic acid has a molecular weight of 306.41 g/mol, XLogP of 2.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methoxy-4-piperidin-1-ylphenyl)methyl-methylamino]propanoic acid is sourced from PubChem (CID 84754666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).