2-[methyl-[1-[(3-phenoxyphenyl)methyl]piperidin-4-yl]amino]acetic acid

C21H26N2O3 — CID 122042964

IUPAC2-[methyl-[1-[(3-phenoxyphenyl)methyl]piperidin-4-yl]amino]acetic acid
SMILESCN(CC(=O)O)C1CCN(Cc2cccc(Oc3ccccc3)c2)CC1
InChIInChI=1S/C21H26N2O3/c1-22(16-21(24)25)18-10-12-23(13-11-18)15-17-6-5-9-20(14-17)26-19-7-3-2-4-8-19/h2-9,14,18H,10-13,15-16H2,1H3,(H,24,25)
InChIKeyNHDZIIQARVXVCD-UHFFFAOYSA-N
MW354.45 g/mol
LogP3.46
Rot. Bonds7

About 2-[methyl-[1-[(3-phenoxyphenyl)methyl]piperidin-4-yl]amino]acetic acid

2-[methyl-[1-[(3-phenoxyphenyl)methyl]piperidin-4-yl]amino]acetic acid (PubChem CID 122042964) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is 2-[methyl-[1-[(3-phenoxyphenyl)methyl]piperidin-4-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[methyl-[1-[(3-phenoxyphenyl)methyl]piperidin-4-yl]amino]acetic acid
PubChem CID122042964
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name2-[methyl-[1-[(3-phenoxyphenyl)methyl]piperidin-4-yl]amino]acetic acid
SMILESCN(CC(=O)O)C1CCN(Cc2cccc(Oc3ccccc3)c2)CC1
InChIInChI=1S/C21H26N2O3/c1-22(16-21(24)25)18-10-12-23(13-11-18)15-17-6-5-9-20(14-17)26-19-7-3-2-4-8-19/h2-9,14,18H,10-13,15-16H2,1H3,(H,24,25)
InChIKeyNHDZIIQARVXVCD-UHFFFAOYSA-N
XLogP3.46
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[methyl-[1-[(3-phenylmethoxyphenyl)methyl]piperidin-4-yl]amino]acetic acid
CID 122042919
2-[ethyl-[1-[(3-phenoxyphenyl)methyl]piperidin-4-yl]amino]acetic acid
CID 122043217
2-[methyl-[1-[[3-(3-phenylpropoxy)phenyl]methyl]piperidin-4-yl]amino]acetic acid
CID 122042847
2-[methyl-[1-[(3-methylphenyl)methyl]piperidin-4-yl]amino]acetic acid
CID 82548262
2-[methyl-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]amino]acetic acid
CID 122042974
1-benzyl-4-[(3-phenoxyphenyl)methyl]piperazine
CID 1376909
N-(4-ethylphenyl)-N-[1-[(3-phenoxyphenyl)methyl]piperidin-4-yl]furan-2-carboxamide
CID 42858284
2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-methylamino]acetic acid
CID 82548256
N-[[1-[(3-phenoxyphenyl)methyl]piperidin-4-yl]methyl]cyclopropanecarboxamide
CID 131895443
2-[ethyl-[1-[(3-propoxyphenyl)methyl]piperidin-4-yl]amino]acetic acid
CID 122043103
2-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-methylamino]acetic acid
CID 82548263
1-(1-benzylpiperidin-4-yl)-3-(2-methylphenyl)-1-[(3-phenoxyphenyl)methyl]urea
CID 42703394

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[1-[(3-phenoxyphenyl)methyl]piperidin-4-yl]amino]acetic acid?
The IUPAC name of 2-[methyl-[1-[(3-phenoxyphenyl)methyl]piperidin-4-yl]amino]acetic acid (CID 122042964) is 2-[methyl-[1-[(3-phenoxyphenyl)methyl]piperidin-4-yl]amino]acetic acid.
What is the SMILES notation for 2-[methyl-[1-[(3-phenoxyphenyl)methyl]piperidin-4-yl]amino]acetic acid?
The canonical SMILES for 2-[methyl-[1-[(3-phenoxyphenyl)methyl]piperidin-4-yl]amino]acetic acid is CN(CC(=O)O)C1CCN(Cc2cccc(Oc3ccccc3)c2)CC1.
What is the InChIKey of 2-[methyl-[1-[(3-phenoxyphenyl)methyl]piperidin-4-yl]amino]acetic acid?
The InChIKey is NHDZIIQARVXVCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-22(16-21(24)25)18-10-12-23(13-11-18)15-17-6-5-9-20(14-17)26-19-7-3-2-4-8-19/h2-9,14,18H,10-13,15-16H2,1H3,(H,24,25).
What are the key properties of 2-[methyl-[1-[(3-phenoxyphenyl)methyl]piperidin-4-yl]amino]acetic acid?
2-[methyl-[1-[(3-phenoxyphenyl)methyl]piperidin-4-yl]amino]acetic acid has a molecular weight of 354.45 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[1-[(3-phenoxyphenyl)methyl]piperidin-4-yl]amino]acetic acid is sourced from PubChem (CID 122042964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).