2-[1-[3-[4-[[(1S,5R)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]methyl]phenoxy]-2-hydroxypropyl]piperidin-4-yl]-N-methylacetamide

C25H40N4O3 — CID 172671171

IUPAC2-[1-[3-[4-[[(1S,5R)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]methyl]phenoxy]-2-hydroxypropyl]piperidin-4-yl]-N-methylacetamide
SMILESCNC(=O)CC1CCN(CC(O)COc2ccc(CN3C[C@H]4CC[C@@H](C3)C4N)cc2)CC1
InChIInChI=1S/C25H40N4O3/c1-27-24(31)12-18-8-10-28(11-9-18)16-22(30)17-32-23-6-2-19(3-7-23)13-29-14-20-4-5-21(15-29)25(20)26/h2-3,6-7,18,20-22,25,30H,4-5,8-17,26H2,1H3,(H,27,31)/t20-,21+,22?,25?
InChIKeyHWFUYPAKNQGYOJ-KQKMCQKGSA-N
MW444.62 g/mol
LogP1.44
Rot. Bonds9

About 2-[1-[3-[4-[[(1S,5R)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]methyl]phenoxy]-2-hydroxypropyl]piperidin-4-yl]-N-methylacetamide

2-[1-[3-[4-[[(1S,5R)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]methyl]phenoxy]-2-hydroxypropyl]piperidin-4-yl]-N-methylacetamide (PubChem CID 172671171) has the molecular formula C25H40N4O3 and a molecular weight of 444.62 g/mol. Its IUPAC name is 2-[1-[3-[4-[[(1S,5R)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]methyl]phenoxy]-2-hydroxypropyl]piperidin-4-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[1-[3-[4-[[(1S,5R)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]methyl]phenoxy]-2-hydroxypropyl]piperidin-4-yl]-N-methylacetamide
PubChem CID172671171
Molecular FormulaC25H40N4O3
Molecular Weight444.62 g/mol
Exact Mass444.31
IUPAC Name2-[1-[3-[4-[[(1S,5R)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]methyl]phenoxy]-2-hydroxypropyl]piperidin-4-yl]-N-methylacetamide
SMILESCNC(=O)CC1CCN(CC(O)COc2ccc(CN3C[C@H]4CC[C@@H](C3)C4N)cc2)CC1
InChIInChI=1S/C25H40N4O3/c1-27-24(31)12-18-8-10-28(11-9-18)16-22(30)17-32-23-6-2-19(3-7-23)13-29-14-20-4-5-21(15-29)25(20)26/h2-3,6-7,18,20-22,25,30H,4-5,8-17,26H2,1H3,(H,27,31)/t20-,21+,22?,25?
InChIKeyHWFUYPAKNQGYOJ-KQKMCQKGSA-N
XLogP1.44
TPSA91.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.62
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[1-[3-[4-[[(1S,5R)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]methyl]phenoxy]-2-hydroxypropyl]piperidin-4-yl]-N-methylacetamide with MolForge

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Related Compounds

2-[1-[3-(4-ethylphenoxy)-2-hydroxypropyl]piperidin-4-yl]-N-methylacetamide
CID 111565278
1-[4-[(4-aminopiperidin-1-yl)methyl]phenoxy]-3-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]propan-2-ol
CID 172668662
1-[4-[[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]phenoxy]-3-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]propan-2-ol
CID 175644822
1-[4-(azepan-1-ylmethyl)phenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 172660340
1-[3-(4-chlorophenoxy)-2-hydroxypropyl]-N-methylpiperidine-3-carboxamide
CID 111113624
(2R)-1-[4-[(4-fluoropiperidin-1-yl)methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 97284083
2-[1-[3-(4-ethylphenoxy)-2-hydroxypropyl]piperidin-3-yl]acetamide
CID 111565370
1-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]-N-methylpiperidine-4-carboxamide
CID 110882716
1-[4-(aminomethyl)phenoxy]-3-(4-methylpiperidin-1-yl)propan-2-ol
CID 43253309
N-[4-[2-hydroxy-3-(4-methylpiperidin-1-yl)propoxy]phenyl]acetamide
CID 2962057
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-[4-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 71960280
1-(4-chlorophenoxy)-3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propan-2-ol
CID 3747847

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-[4-[[(1S,5R)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]methyl]phenoxy]-2-hydroxypropyl]piperidin-4-yl]-N-methylacetamide?
The IUPAC name of 2-[1-[3-[4-[[(1S,5R)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]methyl]phenoxy]-2-hydroxypropyl]piperidin-4-yl]-N-methylacetamide (CID 172671171) is 2-[1-[3-[4-[[(1S,5R)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]methyl]phenoxy]-2-hydroxypropyl]piperidin-4-yl]-N-methylacetamide.
What is the SMILES notation for 2-[1-[3-[4-[[(1S,5R)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]methyl]phenoxy]-2-hydroxypropyl]piperidin-4-yl]-N-methylacetamide?
The canonical SMILES for 2-[1-[3-[4-[[(1S,5R)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]methyl]phenoxy]-2-hydroxypropyl]piperidin-4-yl]-N-methylacetamide is CNC(=O)CC1CCN(CC(O)COc2ccc(CN3C[C@H]4CC[C@@H](C3)C4N)cc2)CC1.
What is the InChIKey of 2-[1-[3-[4-[[(1S,5R)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]methyl]phenoxy]-2-hydroxypropyl]piperidin-4-yl]-N-methylacetamide?
The InChIKey is HWFUYPAKNQGYOJ-KQKMCQKGSA-N. The full InChI is InChI=1S/C25H40N4O3/c1-27-24(31)12-18-8-10-28(11-9-18)16-22(30)17-32-23-6-2-19(3-7-23)13-29-14-20-4-5-21(15-29)25(20)26/h2-3,6-7,18,20-22,25,30H,4-5,8-17,26H2,1H3,(H,27,31)/t20-,21+,22?,25?.
What are the key properties of 2-[1-[3-[4-[[(1S,5R)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]methyl]phenoxy]-2-hydroxypropyl]piperidin-4-yl]-N-methylacetamide?
2-[1-[3-[4-[[(1S,5R)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]methyl]phenoxy]-2-hydroxypropyl]piperidin-4-yl]-N-methylacetamide has a molecular weight of 444.62 g/mol, XLogP of 1.44, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-[4-[[(1S,5R)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]methyl]phenoxy]-2-hydroxypropyl]piperidin-4-yl]-N-methylacetamide is sourced from PubChem (CID 172671171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).