2-[[1-[(4-iodophenyl)methyl]piperidin-4-yl]-methylamino]acetic acid

C15H21IN2O2 — CID 122042871

IUPAC2-[[1-[(4-iodophenyl)methyl]piperidin-4-yl]-methylamino]acetic acid
SMILESCN(CC(=O)O)C1CCN(Cc2ccc(I)cc2)CC1
InChIInChI=1S/C15H21IN2O2/c1-17(11-15(19)20)14-6-8-18(9-7-14)10-12-2-4-13(16)5-3-12/h2-5,14H,6-11H2,1H3,(H,19,20)
InChIKeyVUGGZEWQUJIEIQ-UHFFFAOYSA-N
MW388.25 g/mol
LogP2.27
Rot. Bonds5

About 2-[[1-[(4-iodophenyl)methyl]piperidin-4-yl]-methylamino]acetic acid

2-[[1-[(4-iodophenyl)methyl]piperidin-4-yl]-methylamino]acetic acid (PubChem CID 122042871) has the molecular formula C15H21IN2O2 and a molecular weight of 388.25 g/mol. Its IUPAC name is 2-[[1-[(4-iodophenyl)methyl]piperidin-4-yl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[1-[(4-iodophenyl)methyl]piperidin-4-yl]-methylamino]acetic acid
PubChem CID122042871
Molecular FormulaC15H21IN2O2
Molecular Weight388.25 g/mol
Exact Mass388.06
IUPAC Name2-[[1-[(4-iodophenyl)methyl]piperidin-4-yl]-methylamino]acetic acid
SMILESCN(CC(=O)O)C1CCN(Cc2ccc(I)cc2)CC1
InChIInChI=1S/C15H21IN2O2/c1-17(11-15(19)20)14-6-8-18(9-7-14)10-12-2-4-13(16)5-3-12/h2-5,14H,6-11H2,1H3,(H,19,20)
InChIKeyVUGGZEWQUJIEIQ-UHFFFAOYSA-N
XLogP2.27
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.25
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-methylamino]acetic acid
CID 82548263
2-[[1-[[4-(4-chlorophenyl)phenyl]methyl]piperidin-4-yl]-methylamino]acetic acid
CID 122042922
2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-methylamino]acetic acid
CID 82548256
2-[methyl-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]amino]acetic acid
CID 122042974
2-[methyl-[1-[(3-methylphenyl)methyl]piperidin-4-yl]amino]acetic acid
CID 82548262
3-[1-[(4-iodophenyl)methyl]piperidin-4-yl]propanoic acid
CID 65477435
2-[methyl-[1-[(3-phenoxyphenyl)methyl]piperidin-4-yl]amino]acetic acid
CID 122042964
2-[[1-[[4-(benzimidazol-1-yl)phenyl]methyl]azepan-4-yl]-methylamino]acetic acid
CID 122043421
3-[1-[(4-iodophenyl)methyl]piperidin-4-yl]oxypropanoic acid
CID 65479275
2-[methyl-[1-[(3-phenylmethoxyphenyl)methyl]piperidin-4-yl]amino]acetic acid
CID 122042919
2-[[1-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methyl]piperidin-4-yl]-methylamino]acetic acid
CID 122042958
2-[[1-[(4-chloro-2,6-dimethylphenyl)methyl]azepan-4-yl]-methylamino]acetic acid
CID 122043546

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(4-iodophenyl)methyl]piperidin-4-yl]-methylamino]acetic acid?
The IUPAC name of 2-[[1-[(4-iodophenyl)methyl]piperidin-4-yl]-methylamino]acetic acid (CID 122042871) is 2-[[1-[(4-iodophenyl)methyl]piperidin-4-yl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[1-[(4-iodophenyl)methyl]piperidin-4-yl]-methylamino]acetic acid?
The canonical SMILES for 2-[[1-[(4-iodophenyl)methyl]piperidin-4-yl]-methylamino]acetic acid is CN(CC(=O)O)C1CCN(Cc2ccc(I)cc2)CC1.
What is the InChIKey of 2-[[1-[(4-iodophenyl)methyl]piperidin-4-yl]-methylamino]acetic acid?
The InChIKey is VUGGZEWQUJIEIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21IN2O2/c1-17(11-15(19)20)14-6-8-18(9-7-14)10-12-2-4-13(16)5-3-12/h2-5,14H,6-11H2,1H3,(H,19,20).
What are the key properties of 2-[[1-[(4-iodophenyl)methyl]piperidin-4-yl]-methylamino]acetic acid?
2-[[1-[(4-iodophenyl)methyl]piperidin-4-yl]-methylamino]acetic acid has a molecular weight of 388.25 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(4-iodophenyl)methyl]piperidin-4-yl]-methylamino]acetic acid is sourced from PubChem (CID 122042871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).