N-[4-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide;dihydrochloride

C20H28Cl2N6O2 — CID 119848911

IUPACN-[4-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide;dihydrochloride
SMILESCC(C(=O)Nc1ccc(NC(=O)CC2CC3CCC(C2)N3)cc1)n1cncn1.Cl.Cl
InChIInChI=1S/C20H26N6O2.2ClH/c1-13(26-12-21-11-22-26)20(28)25-16-4-2-15(3-5-16)24-19(27)10-14-8-17-6-7-18(9-14)23-17;;/h2-5,11-14,17-18,23H,6-10H2,1H3,(H,24,27)(H,25,28);2*1H
InChIKeyGOXQIGBSNLILNE-UHFFFAOYSA-N
MW455.39 g/mol
LogP3.18
Rot. Bonds6

About N-[4-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide;dihydrochloride

N-[4-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide;dihydrochloride (PubChem CID 119848911) has the molecular formula C20H28Cl2N6O2 and a molecular weight of 455.39 g/mol. Its IUPAC name is N-[4-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide;dihydrochloride.

Molecular Properties

Compound NameN-[4-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide;dihydrochloride
PubChem CID119848911
Molecular FormulaC20H28Cl2N6O2
Molecular Weight455.39 g/mol
Exact Mass454.17
IUPAC NameN-[4-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide;dihydrochloride
SMILESCC(C(=O)Nc1ccc(NC(=O)CC2CC3CCC(C2)N3)cc1)n1cncn1.Cl.Cl
InChIInChI=1S/C20H26N6O2.2ClH/c1-13(26-12-21-11-22-26)20(28)25-16-4-2-15(3-5-16)24-19(27)10-14-8-17-6-7-18(9-14)23-17;;/h2-5,11-14,17-18,23H,6-10H2,1H3,(H,24,27)(H,25,28);2*1H
InChIKeyGOXQIGBSNLILNE-UHFFFAOYSA-N
XLogP3.18
TPSA100.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.39
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]phenyl]-2-methylpropanamide
CID 119685267
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-(4-propan-2-ylphenyl)acetamide;hydrochloride
CID 119672808
N-[4-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]phenyl]propanamide;hydrochloride
CID 119735821
3,3-dimethyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]butanamide
CID 46403524
N-[4-[[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]methyl]phenyl]-2-methylpropanamide;hydrochloride
CID 119701224
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[4-(propan-2-ylsulfamoyl)phenyl]acetamide;hydrochloride
CID 119685749
N-[4-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]phenyl]-3-(dimethylamino)propanamide;dihydrochloride
CID 119868270
(2R)-N-[4-[[2-(2-methylphenyl)acetyl]amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 32592112
2-[[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 119180633
2-amino-3-methyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]butanamide;dihydrochloride
CID 119848887
(2R)-N-[4-(1-adamantyl)phenyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 37072589
N-[4-(3-pyridin-4-ylpropanoylamino)phenyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 60509170

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide;dihydrochloride?
The IUPAC name of N-[4-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide;dihydrochloride (CID 119848911) is N-[4-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide;dihydrochloride.
What is the SMILES notation for N-[4-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide;dihydrochloride?
The canonical SMILES for N-[4-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide;dihydrochloride is CC(C(=O)Nc1ccc(NC(=O)CC2CC3CCC(C2)N3)cc1)n1cncn1.Cl.Cl.
What is the InChIKey of N-[4-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide;dihydrochloride?
The InChIKey is GOXQIGBSNLILNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O2.2ClH/c1-13(26-12-21-11-22-26)20(28)25-16-4-2-15(3-5-16)24-19(27)10-14-8-17-6-7-18(9-14)23-17;;/h2-5,11-14,17-18,23H,6-10H2,1H3,(H,24,27)(H,25,28);2*1H.
What are the key properties of N-[4-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide;dihydrochloride?
N-[4-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide;dihydrochloride has a molecular weight of 455.39 g/mol, XLogP of 3.18, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide;dihydrochloride is sourced from PubChem (CID 119848911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).