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

C19H29N3O3 — CID 67597157

IUPAC2-[4-[4-[amino(piperidin-4-yl)methyl]piperidin-1-yl]phenoxy]acetic acid
SMILESNC(C1CCNCC1)C1CCN(c2ccc(OCC(=O)O)cc2)CC1
InChIInChI=1S/C19H29N3O3/c20-19(14-5-9-21-10-6-14)15-7-11-22(12-8-15)16-1-3-17(4-2-16)25-13-18(23)24/h1-4,14-15,19,21H,5-13,20H2,(H,23,24)
InChIKeyYLQUREQLJGREAR-UHFFFAOYSA-N
MW347.46 g/mol
LogP1.69
Rot. Bonds6

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

2-[4-[4-[amino(piperidin-4-yl)methyl]piperidin-1-yl]phenoxy]acetic acid (PubChem CID 67597157) has the molecular formula C19H29N3O3 and a molecular weight of 347.46 g/mol. Its IUPAC name is 2-[4-[4-[amino(piperidin-4-yl)methyl]piperidin-1-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[amino(piperidin-4-yl)methyl]piperidin-1-yl]phenoxy]acetic acid
PubChem CID67597157
Molecular FormulaC19H29N3O3
Molecular Weight347.46 g/mol
Exact Mass347.22
IUPAC Name2-[4-[4-[amino(piperidin-4-yl)methyl]piperidin-1-yl]phenoxy]acetic acid
SMILESNC(C1CCNCC1)C1CCN(c2ccc(OCC(=O)O)cc2)CC1
InChIInChI=1S/C19H29N3O3/c20-19(14-5-9-21-10-6-14)15-7-11-22(12-8-15)16-1-3-17(4-2-16)25-13-18(23)24/h1-4,14-15,19,21H,5-13,20H2,(H,23,24)
InChIKeyYLQUREQLJGREAR-UHFFFAOYSA-N
XLogP1.69
TPSA87.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-[4-[4-(2-piperidin-4-ylethyl)piperidin-1-yl]phenoxy]acetic acid;hydrochloride
CID 19602881
2-[4-[4-[(benzylamino)-piperidin-4-ylmethyl]piperidin-1-yl]phenoxy]acetic acid
CID 19602850
methyl 2-[4-[4-[ethyl(piperidin-4-yl)amino]piperidin-1-yl]phenoxy]acetate
CID 19602708
2-[4-(aminomethyl)phenoxy]acetic acid;ethane;piperidine-4-carboxylic acid
CID 143289361
[1-[4-(2-methoxy-2-oxoethoxy)phenyl]piperidin-4-yl]-dimethyl-piperidin-4-ylazanium;dihydrochloride
CID 70076370
2-[4-(3-propylazetidin-1-yl)phenoxy]acetic acid
CID 79695614
2-phenoxyacetic acid;piperazine
CID 54610102
butyl 2-[4-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenoxy]acetate
CID 19602691
2-(4-pyrrolidin-3-ylphenoxy)acetic acid
CID 115032579
2-[4-(piperazin-1-ylmethyl)phenoxy]acetic acid
CID 83525519
2-[4-(2-oxoimidazolidin-1-yl)phenoxy]acetic acid
CID 63771692
2-[4-(5-ethyl-2-piperidin-4-yl-2H-1,3,4-thiadiazol-3-yl)phenoxy]acetic acid
CID 67643267

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[amino(piperidin-4-yl)methyl]piperidin-1-yl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[4-[amino(piperidin-4-yl)methyl]piperidin-1-yl]phenoxy]acetic acid (CID 67597157) is 2-[4-[4-[amino(piperidin-4-yl)methyl]piperidin-1-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[4-[amino(piperidin-4-yl)methyl]piperidin-1-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[4-[amino(piperidin-4-yl)methyl]piperidin-1-yl]phenoxy]acetic acid is NC(C1CCNCC1)C1CCN(c2ccc(OCC(=O)O)cc2)CC1.
What is the InChIKey of 2-[4-[4-[amino(piperidin-4-yl)methyl]piperidin-1-yl]phenoxy]acetic acid?
The InChIKey is YLQUREQLJGREAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O3/c20-19(14-5-9-21-10-6-14)15-7-11-22(12-8-15)16-1-3-17(4-2-16)25-13-18(23)24/h1-4,14-15,19,21H,5-13,20H2,(H,23,24).
What are the key properties of 2-[4-[4-[amino(piperidin-4-yl)methyl]piperidin-1-yl]phenoxy]acetic acid?
2-[4-[4-[amino(piperidin-4-yl)methyl]piperidin-1-yl]phenoxy]acetic acid has a molecular weight of 347.46 g/mol, XLogP of 1.69, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[amino(piperidin-4-yl)methyl]piperidin-1-yl]phenoxy]acetic acid is sourced from PubChem (CID 67597157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).