2-[[(2S)-4-[[2-(4-chlorophenoxy)acetyl]amino]-2-bicyclo[2.1.1]hexanyl]amino]-N-methylacetamide

C17H22ClN3O3 — CID 137399645

IUPAC2-[[(2S)-4-[[2-(4-chlorophenoxy)acetyl]amino]-2-bicyclo[2.1.1]hexanyl]amino]-N-methylacetamide
SMILESCNC(=O)CN[C@H]1CC2(NC(=O)COc3ccc(Cl)cc3)CC1C2
InChIInChI=1S/C17H22ClN3O3/c1-19-15(22)9-20-14-8-17(6-11(14)7-17)21-16(23)10-24-13-4-2-12(18)3-5-13/h2-5,11,14,20H,6-10H2,1H3,(H,19,22)(H,21,23)/t11?,14-,17?/m0/s1
InChIKeyUPBDIGNOFYRODD-WKXXDYOBSA-N
MW351.83 g/mol
LogP1.09
Rot. Bonds7

About 2-[[(2S)-4-[[2-(4-chlorophenoxy)acetyl]amino]-2-bicyclo[2.1.1]hexanyl]amino]-N-methylacetamide

2-[[(2S)-4-[[2-(4-chlorophenoxy)acetyl]amino]-2-bicyclo[2.1.1]hexanyl]amino]-N-methylacetamide (PubChem CID 137399645) has the molecular formula C17H22ClN3O3 and a molecular weight of 351.83 g/mol. Its IUPAC name is 2-[[(2S)-4-[[2-(4-chlorophenoxy)acetyl]amino]-2-bicyclo[2.1.1]hexanyl]amino]-N-methylacetamide.

Molecular Properties

Compound Name2-[[(2S)-4-[[2-(4-chlorophenoxy)acetyl]amino]-2-bicyclo[2.1.1]hexanyl]amino]-N-methylacetamide
PubChem CID137399645
Molecular FormulaC17H22ClN3O3
Molecular Weight351.83 g/mol
Exact Mass351.13
IUPAC Name2-[[(2S)-4-[[2-(4-chlorophenoxy)acetyl]amino]-2-bicyclo[2.1.1]hexanyl]amino]-N-methylacetamide
SMILESCNC(=O)CN[C@H]1CC2(NC(=O)COc3ccc(Cl)cc3)CC1C2
InChIInChI=1S/C17H22ClN3O3/c1-19-15(22)9-20-14-8-17(6-11(14)7-17)21-16(23)10-24-13-4-2-12(18)3-5-13/h2-5,11,14,20H,6-10H2,1H3,(H,19,22)(H,21,23)/t11?,14-,17?/m0/s1
InChIKeyUPBDIGNOFYRODD-WKXXDYOBSA-N
XLogP1.09
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.83
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[[(2S)-4-[[2-(4-chlorophenoxy)acetyl]amino]-2-bicyclo[2.1.1]hexanyl]amino]-N-methylacetamide with MolForge

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Related Compounds

2-(4-chlorophenoxy)-N-[3-[2-(4-chlorophenoxy)ethylamino]-1-bicyclo[2.1.1]hexanyl]acetamide
CID 155303217
3-[3-[[2-(4-chlorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-N-methylpropanamide
CID 160534031
2-(3-chloro-4-fluorophenoxy)-N-[4-[[2-(3,4-difluorophenoxy)acetyl]amino]-2-bicyclo[2.1.1]hexanyl]acetamide
CID 142585588
N-(4-amino-1-bicyclo[2.2.2]octanyl)-2-(4-chlorophenoxy)acetamide
CID 155254690
N-[3-[[2-(4-chlorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-(3-methylcyclobutyl)oxyacetamide
CID 139517468
2-(4-chlorophenoxy)-N-[3-[[2-(3-methylbutan-2-yloxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]acetamide
CID 137380538
2-(4-chlorophenoxy)-N-[1-(hydroxymethyl)cyclopropyl]acetamide
CID 115764690
N-[4-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]-2-bicyclo[2.1.1]hexanyl]-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]acetamide
CID 142585515
2-(4-chlorophenoxy)-N-[3-[[2-(3-cyano-1-methylcyclobutyl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]acetamide
CID 139517637
4-chloro-N-[4-[2-(methylamino)-2-oxoethoxy]phenyl]benzamide
CID 112774949
N-[2-[[2-(4-chlorophenoxy)acetyl]amino]-1-ethylcyclopropyl]-2-(methylamino)acetamide
CID 137399054
2-(4-chlorophenoxy)-N-[1-ethyl-2-[(1-methylcyclopropyl)methylamino]cyclopropyl]acetamide
CID 142513649

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-4-[[2-(4-chlorophenoxy)acetyl]amino]-2-bicyclo[2.1.1]hexanyl]amino]-N-methylacetamide?
The IUPAC name of 2-[[(2S)-4-[[2-(4-chlorophenoxy)acetyl]amino]-2-bicyclo[2.1.1]hexanyl]amino]-N-methylacetamide (CID 137399645) is 2-[[(2S)-4-[[2-(4-chlorophenoxy)acetyl]amino]-2-bicyclo[2.1.1]hexanyl]amino]-N-methylacetamide.
What is the SMILES notation for 2-[[(2S)-4-[[2-(4-chlorophenoxy)acetyl]amino]-2-bicyclo[2.1.1]hexanyl]amino]-N-methylacetamide?
The canonical SMILES for 2-[[(2S)-4-[[2-(4-chlorophenoxy)acetyl]amino]-2-bicyclo[2.1.1]hexanyl]amino]-N-methylacetamide is CNC(=O)CN[C@H]1CC2(NC(=O)COc3ccc(Cl)cc3)CC1C2.
What is the InChIKey of 2-[[(2S)-4-[[2-(4-chlorophenoxy)acetyl]amino]-2-bicyclo[2.1.1]hexanyl]amino]-N-methylacetamide?
The InChIKey is UPBDIGNOFYRODD-WKXXDYOBSA-N. The full InChI is InChI=1S/C17H22ClN3O3/c1-19-15(22)9-20-14-8-17(6-11(14)7-17)21-16(23)10-24-13-4-2-12(18)3-5-13/h2-5,11,14,20H,6-10H2,1H3,(H,19,22)(H,21,23)/t11?,14-,17?/m0/s1.
What are the key properties of 2-[[(2S)-4-[[2-(4-chlorophenoxy)acetyl]amino]-2-bicyclo[2.1.1]hexanyl]amino]-N-methylacetamide?
2-[[(2S)-4-[[2-(4-chlorophenoxy)acetyl]amino]-2-bicyclo[2.1.1]hexanyl]amino]-N-methylacetamide has a molecular weight of 351.83 g/mol, XLogP of 1.09, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-4-[[2-(4-chlorophenoxy)acetyl]amino]-2-bicyclo[2.1.1]hexanyl]amino]-N-methylacetamide is sourced from PubChem (CID 137399645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).