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

C24H32N2O3 — CID 122042847

IUPAC2-[methyl-[1-[[3-(3-phenylpropoxy)phenyl]methyl]piperidin-4-yl]amino]acetic acid
SMILESCN(CC(=O)O)C1CCN(Cc2cccc(OCCCc3ccccc3)c2)CC1
InChIInChI=1S/C24H32N2O3/c1-25(19-24(27)28)22-12-14-26(15-13-22)18-21-9-5-11-23(17-21)29-16-6-10-20-7-3-2-4-8-20/h2-5,7-9,11,17,22H,6,10,12-16,18-19H2,1H3,(H,27,28)
InChIKeyYKIBJQUJOPTRLK-UHFFFAOYSA-N
MW396.53 g/mol
LogP3.68
Rot. Bonds10

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

2-[methyl-[1-[[3-(3-phenylpropoxy)phenyl]methyl]piperidin-4-yl]amino]acetic acid (PubChem CID 122042847) has the molecular formula C24H32N2O3 and a molecular weight of 396.53 g/mol. Its IUPAC name is 2-[methyl-[1-[[3-(3-phenylpropoxy)phenyl]methyl]piperidin-4-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[methyl-[1-[[3-(3-phenylpropoxy)phenyl]methyl]piperidin-4-yl]amino]acetic acid
PubChem CID122042847
Molecular FormulaC24H32N2O3
Molecular Weight396.53 g/mol
Exact Mass396.24
IUPAC Name2-[methyl-[1-[[3-(3-phenylpropoxy)phenyl]methyl]piperidin-4-yl]amino]acetic acid
SMILESCN(CC(=O)O)C1CCN(Cc2cccc(OCCCc3ccccc3)c2)CC1
InChIInChI=1S/C24H32N2O3/c1-25(19-24(27)28)22-12-14-26(15-13-22)18-21-9-5-11-23(17-21)29-16-6-10-20-7-3-2-4-8-20/h2-5,7-9,11,17,22H,6,10,12-16,18-19H2,1H3,(H,27,28)
InChIKeyYKIBJQUJOPTRLK-UHFFFAOYSA-N
XLogP3.68
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.53
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[methyl-[1-[(3-phenylmethoxyphenyl)methyl]piperidin-4-yl]amino]acetic acid
CID 122042919
2-[methyl-[1-[(3-phenoxyphenyl)methyl]piperidin-4-yl]amino]acetic acid
CID 122042964
2-[ethyl-[1-[(3-propoxyphenyl)methyl]piperidin-4-yl]amino]acetic acid
CID 122043103
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
5-(dimethylamino)-1-[[3-(3-phenylpropoxy)phenyl]methyl]piperidine-3-carboxylic acid
CID 167753977
1-[(3-butoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4544564
2-[ethyl-[1-[(3-phenoxyphenyl)methyl]piperidin-4-yl]amino]acetic acid
CID 122043217
2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-methylamino]acetic acid
CID 82548256
2-[1-[(3-ethoxyphenyl)methyl]piperidin-4-yl]oxyacetic acid
CID 65065761
N-benzyl-N-methyl-1-[(3-phenylmethoxyphenyl)methyl]piperidine-4-carboxamide
CID 1076502
2-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-methylamino]acetic acid
CID 82548263

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[1-[[3-(3-phenylpropoxy)phenyl]methyl]piperidin-4-yl]amino]acetic acid?
The IUPAC name of 2-[methyl-[1-[[3-(3-phenylpropoxy)phenyl]methyl]piperidin-4-yl]amino]acetic acid (CID 122042847) is 2-[methyl-[1-[[3-(3-phenylpropoxy)phenyl]methyl]piperidin-4-yl]amino]acetic acid.
What is the SMILES notation for 2-[methyl-[1-[[3-(3-phenylpropoxy)phenyl]methyl]piperidin-4-yl]amino]acetic acid?
The canonical SMILES for 2-[methyl-[1-[[3-(3-phenylpropoxy)phenyl]methyl]piperidin-4-yl]amino]acetic acid is CN(CC(=O)O)C1CCN(Cc2cccc(OCCCc3ccccc3)c2)CC1.
What is the InChIKey of 2-[methyl-[1-[[3-(3-phenylpropoxy)phenyl]methyl]piperidin-4-yl]amino]acetic acid?
The InChIKey is YKIBJQUJOPTRLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O3/c1-25(19-24(27)28)22-12-14-26(15-13-22)18-21-9-5-11-23(17-21)29-16-6-10-20-7-3-2-4-8-20/h2-5,7-9,11,17,22H,6,10,12-16,18-19H2,1H3,(H,27,28).
What are the key properties of 2-[methyl-[1-[[3-(3-phenylpropoxy)phenyl]methyl]piperidin-4-yl]amino]acetic acid?
2-[methyl-[1-[[3-(3-phenylpropoxy)phenyl]methyl]piperidin-4-yl]amino]acetic acid has a molecular weight of 396.53 g/mol, XLogP of 3.68, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[1-[[3-(3-phenylpropoxy)phenyl]methyl]piperidin-4-yl]amino]acetic acid is sourced from PubChem (CID 122042847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).