[2-(cycloheptylamino)-2-oxoethyl] 4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoate

C25H36N2O5 — CID 41175982

IUPAC[2-(cycloheptylamino)-2-oxoethyl] 4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoate
SMILESC[C@@H]1CCC[C@@H](C)N1C(=O)COc1ccc(C(=O)OCC(=O)NC2CCCCCC2)cc1
InChIInChI=1S/C25H36N2O5/c1-18-8-7-9-19(2)27(18)24(29)17-31-22-14-12-20(13-15-22)25(30)32-16-23(28)26-21-10-5-3-4-6-11-21/h12-15,18-19,21H,3-11,16-17H2,1-2H3,(H,26,28)/t18-,19-/m1/s1
InChIKeySHPGRRNXEKAVBL-RTBURBONSA-N
MW444.57 g/mol
LogP3.85
Rot. Bonds7

About [2-(cycloheptylamino)-2-oxoethyl] 4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoate

[2-(cycloheptylamino)-2-oxoethyl] 4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoate (PubChem CID 41175982) has the molecular formula C25H36N2O5 and a molecular weight of 444.57 g/mol. Its IUPAC name is [2-(cycloheptylamino)-2-oxoethyl] 4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoate.

Molecular Properties

Compound Name[2-(cycloheptylamino)-2-oxoethyl] 4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoate
PubChem CID41175982
Molecular FormulaC25H36N2O5
Molecular Weight444.57 g/mol
Exact Mass444.26
IUPAC Name[2-(cycloheptylamino)-2-oxoethyl] 4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoate
SMILESC[C@@H]1CCC[C@@H](C)N1C(=O)COc1ccc(C(=O)OCC(=O)NC2CCCCCC2)cc1
InChIInChI=1S/C25H36N2O5/c1-18-8-7-9-19(2)27(18)24(29)17-31-22-14-12-20(13-15-22)25(30)32-16-23(28)26-21-10-5-3-4-6-11-21/h12-15,18-19,21H,3-11,16-17H2,1-2H3,(H,26,28)/t18-,19-/m1/s1
InChIKeySHPGRRNXEKAVBL-RTBURBONSA-N
XLogP3.85
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.57
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(cycloheptylamino)-2-oxoethyl] 4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoate with MolForge

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Launch Full Analysis

Related Compounds

(2-anilino-2-oxoethyl) 4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoate
CID 25431521
[2-(cycloheptylamino)-2-oxoethyl] 4-methoxybenzoate
CID 2376879
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]benzoate
CID 16507910
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]benzoate
CID 55308722
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoate
CID 25429655
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]benzoate
CID 55308644
[2-(cyclopentylamino)-2-oxoethyl] 4-(2-methylpropoxy)benzoate
CID 2680572
[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] 4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]benzoate
CID 16507913
[2-(cyclooctylamino)-2-oxoethyl] 4-hydroxybenzoate
CID 2432953
[2-(cyclohexylamino)-2-oxoethyl] 4-(trifluoromethoxy)benzoate
CID 7796501
1-[4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]phenyl]propan-1-one
CID 78760343
[2-(cycloheptylamino)-2-oxoethyl] 4-cyanobenzoate
CID 2351080

Frequently Asked Questions

What is the IUPAC name of [2-(cycloheptylamino)-2-oxoethyl] 4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoate?
The IUPAC name of [2-(cycloheptylamino)-2-oxoethyl] 4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoate (CID 41175982) is [2-(cycloheptylamino)-2-oxoethyl] 4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoate.
What is the SMILES notation for [2-(cycloheptylamino)-2-oxoethyl] 4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoate?
The canonical SMILES for [2-(cycloheptylamino)-2-oxoethyl] 4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoate is C[C@@H]1CCC[C@@H](C)N1C(=O)COc1ccc(C(=O)OCC(=O)NC2CCCCCC2)cc1.
What is the InChIKey of [2-(cycloheptylamino)-2-oxoethyl] 4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoate?
The InChIKey is SHPGRRNXEKAVBL-RTBURBONSA-N. The full InChI is InChI=1S/C25H36N2O5/c1-18-8-7-9-19(2)27(18)24(29)17-31-22-14-12-20(13-15-22)25(30)32-16-23(28)26-21-10-5-3-4-6-11-21/h12-15,18-19,21H,3-11,16-17H2,1-2H3,(H,26,28)/t18-,19-/m1/s1.
What are the key properties of [2-(cycloheptylamino)-2-oxoethyl] 4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoate?
[2-(cycloheptylamino)-2-oxoethyl] 4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoate has a molecular weight of 444.57 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cycloheptylamino)-2-oxoethyl] 4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoate is sourced from PubChem (CID 41175982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).