2-[4-[4-[(benzylamino)-piperidin-4-ylmethyl]piperidin-1-yl]phenoxy]acetic acid

C26H35N3O3 — CID 19602850

IUPAC2-[4-[4-[(benzylamino)-piperidin-4-ylmethyl]piperidin-1-yl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(N2CCC(C(NCc3ccccc3)C3CCNCC3)CC2)cc1
InChIInChI=1S/C26H35N3O3/c30-25(31)19-32-24-8-6-23(7-9-24)29-16-12-22(13-17-29)26(21-10-14-27-15-11-21)28-18-20-4-2-1-3-5-20/h1-9,21-22,26-28H,10-19H2,(H,30,31)
InChIKeyJAKMRJIJTIKYSU-UHFFFAOYSA-N
MW437.58 g/mol
LogP3.52
Rot. Bonds9

About 2-[4-[4-[(benzylamino)-piperidin-4-ylmethyl]piperidin-1-yl]phenoxy]acetic acid

2-[4-[4-[(benzylamino)-piperidin-4-ylmethyl]piperidin-1-yl]phenoxy]acetic acid (PubChem CID 19602850) has the molecular formula C26H35N3O3 and a molecular weight of 437.58 g/mol. Its IUPAC name is 2-[4-[4-[(benzylamino)-piperidin-4-ylmethyl]piperidin-1-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[(benzylamino)-piperidin-4-ylmethyl]piperidin-1-yl]phenoxy]acetic acid
PubChem CID19602850
Molecular FormulaC26H35N3O3
Molecular Weight437.58 g/mol
Exact Mass437.27
IUPAC Name2-[4-[4-[(benzylamino)-piperidin-4-ylmethyl]piperidin-1-yl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(N2CCC(C(NCc3ccccc3)C3CCNCC3)CC2)cc1
InChIInChI=1S/C26H35N3O3/c30-25(31)19-32-24-8-6-23(7-9-24)29-16-12-22(13-17-29)26(21-10-14-27-15-11-21)28-18-20-4-2-1-3-5-20/h1-9,21-22,26-28H,10-19H2,(H,30,31)
InChIKeyJAKMRJIJTIKYSU-UHFFFAOYSA-N
XLogP3.52
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.58
LogP ≤ 53.52
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-[amino(piperidin-4-yl)methyl]piperidin-1-yl]phenoxy]acetic acid
CID 67597157
2-[4-[4-(2-piperidin-4-ylethyl)piperidin-1-yl]phenoxy]acetic acid;hydrochloride
CID 19602881
methyl 2-[4-[4-[ethyl(piperidin-4-yl)amino]piperidin-1-yl]phenoxy]acetate
CID 19602708
2-phenoxyacetic acid;piperazine
CID 54610102
N-[4-[4-(benzylamino)piperidin-1-yl]phenyl]-2-phenoxyacetamide
CID 26339854
[1-[4-(2-methoxy-2-oxoethoxy)phenyl]piperidin-4-yl]-dimethyl-piperidin-4-ylazanium;dihydrochloride
CID 70076370
1-(2-hydroxyphenyl)-2-(4-piperazin-1-ylphenoxy)ethanone
CID 71617659
2-[4-[(4-phenylbutan-2-ylamino)methyl]phenoxy]acetic acid
CID 17211434
2-[4-(piperazin-1-ylmethyl)phenoxy]acetic acid
CID 83525519
2-(4-pyrrolidin-3-ylphenoxy)acetic acid
CID 115032579
2-[4-(5-ethyl-2-piperidin-4-yl-2H-1,3,4-thiadiazol-3-yl)phenoxy]acetic acid
CID 67643267
2-[4-(aminomethyl)phenoxy]acetic acid;ethane;piperidine-4-carboxylic acid
CID 143289361

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(benzylamino)-piperidin-4-ylmethyl]piperidin-1-yl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[4-[(benzylamino)-piperidin-4-ylmethyl]piperidin-1-yl]phenoxy]acetic acid (CID 19602850) is 2-[4-[4-[(benzylamino)-piperidin-4-ylmethyl]piperidin-1-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[4-[(benzylamino)-piperidin-4-ylmethyl]piperidin-1-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[4-[(benzylamino)-piperidin-4-ylmethyl]piperidin-1-yl]phenoxy]acetic acid is O=C(O)COc1ccc(N2CCC(C(NCc3ccccc3)C3CCNCC3)CC2)cc1.
What is the InChIKey of 2-[4-[4-[(benzylamino)-piperidin-4-ylmethyl]piperidin-1-yl]phenoxy]acetic acid?
The InChIKey is JAKMRJIJTIKYSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O3/c30-25(31)19-32-24-8-6-23(7-9-24)29-16-12-22(13-17-29)26(21-10-14-27-15-11-21)28-18-20-4-2-1-3-5-20/h1-9,21-22,26-28H,10-19H2,(H,30,31).
What are the key properties of 2-[4-[4-[(benzylamino)-piperidin-4-ylmethyl]piperidin-1-yl]phenoxy]acetic acid?
2-[4-[4-[(benzylamino)-piperidin-4-ylmethyl]piperidin-1-yl]phenoxy]acetic acid has a molecular weight of 437.58 g/mol, XLogP of 3.52, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(benzylamino)-piperidin-4-ylmethyl]piperidin-1-yl]phenoxy]acetic acid is sourced from PubChem (CID 19602850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).