methyl 2-[4-[4-[ethyl(piperidin-4-yl)amino]piperidin-1-yl]phenoxy]acetate

C21H33N3O3 — CID 19602708

IUPACmethyl 2-[4-[4-[ethyl(piperidin-4-yl)amino]piperidin-1-yl]phenoxy]acetate
SMILESCCN(C1CCNCC1)C1CCN(c2ccc(OCC(=O)OC)cc2)CC1
InChIInChI=1S/C21H33N3O3/c1-3-24(18-8-12-22-13-9-18)19-10-14-23(15-11-19)17-4-6-20(7-5-17)27-16-21(25)26-2/h4-7,18-19,22H,3,8-16H2,1-2H3
InChIKeyGQQYEKBWBPJFOY-UHFFFAOYSA-N
MW375.51 g/mol
LogP2.28
Rot. Bonds7

About methyl 2-[4-[4-[ethyl(piperidin-4-yl)amino]piperidin-1-yl]phenoxy]acetate

methyl 2-[4-[4-[ethyl(piperidin-4-yl)amino]piperidin-1-yl]phenoxy]acetate (PubChem CID 19602708) has the molecular formula C21H33N3O3 and a molecular weight of 375.51 g/mol. Its IUPAC name is methyl 2-[4-[4-[ethyl(piperidin-4-yl)amino]piperidin-1-yl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[4-[ethyl(piperidin-4-yl)amino]piperidin-1-yl]phenoxy]acetate
PubChem CID19602708
Molecular FormulaC21H33N3O3
Molecular Weight375.51 g/mol
Exact Mass375.25
IUPAC Namemethyl 2-[4-[4-[ethyl(piperidin-4-yl)amino]piperidin-1-yl]phenoxy]acetate
SMILESCCN(C1CCNCC1)C1CCN(c2ccc(OCC(=O)OC)cc2)CC1
InChIInChI=1S/C21H33N3O3/c1-3-24(18-8-12-22-13-9-18)19-10-14-23(15-11-19)17-4-6-20(7-5-17)27-16-21(25)26-2/h4-7,18-19,22H,3,8-16H2,1-2H3
InChIKeyGQQYEKBWBPJFOY-UHFFFAOYSA-N
XLogP2.28
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[4-[ethyl(piperidin-4-yl)amino]piperidin-1-yl]phenoxy]acetate?
The IUPAC name of methyl 2-[4-[4-[ethyl(piperidin-4-yl)amino]piperidin-1-yl]phenoxy]acetate (CID 19602708) is methyl 2-[4-[4-[ethyl(piperidin-4-yl)amino]piperidin-1-yl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[4-[ethyl(piperidin-4-yl)amino]piperidin-1-yl]phenoxy]acetate?
The canonical SMILES for methyl 2-[4-[4-[ethyl(piperidin-4-yl)amino]piperidin-1-yl]phenoxy]acetate is CCN(C1CCNCC1)C1CCN(c2ccc(OCC(=O)OC)cc2)CC1.
What is the InChIKey of methyl 2-[4-[4-[ethyl(piperidin-4-yl)amino]piperidin-1-yl]phenoxy]acetate?
The InChIKey is GQQYEKBWBPJFOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O3/c1-3-24(18-8-12-22-13-9-18)19-10-14-23(15-11-19)17-4-6-20(7-5-17)27-16-21(25)26-2/h4-7,18-19,22H,3,8-16H2,1-2H3.
What are the key properties of methyl 2-[4-[4-[ethyl(piperidin-4-yl)amino]piperidin-1-yl]phenoxy]acetate?
methyl 2-[4-[4-[ethyl(piperidin-4-yl)amino]piperidin-1-yl]phenoxy]acetate has a molecular weight of 375.51 g/mol, XLogP of 2.28, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[4-[ethyl(piperidin-4-yl)amino]piperidin-1-yl]phenoxy]acetate is sourced from PubChem (CID 19602708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).