2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[2-(azepan-1-yl)phenyl]acetamide;dihydrochloride

C21H33Cl2N3O — CID 119842083

IUPAC2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[2-(azepan-1-yl)phenyl]acetamide;dihydrochloride
SMILESCl.Cl.O=C(CC1CC2CCC(C1)N2)Nc1ccccc1N1CCCCCC1
InChIInChI=1S/C21H31N3O.2ClH/c25-21(15-16-13-17-9-10-18(14-16)22-17)23-19-7-3-4-8-20(19)24-11-5-1-2-6-12-24;;/h3-4,7-8,16-18,22H,1-2,5-6,9-15H2,(H,23,25);2*1H
InChIKeyKWAMOQUZFBYGKO-UHFFFAOYSA-N
MW414.42 g/mol
LogP4.77
Rot. Bonds4

About 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[2-(azepan-1-yl)phenyl]acetamide;dihydrochloride

2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[2-(azepan-1-yl)phenyl]acetamide;dihydrochloride (PubChem CID 119842083) has the molecular formula C21H33Cl2N3O and a molecular weight of 414.42 g/mol. Its IUPAC name is 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[2-(azepan-1-yl)phenyl]acetamide;dihydrochloride.

Molecular Properties

Compound Name2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[2-(azepan-1-yl)phenyl]acetamide;dihydrochloride
PubChem CID119842083
Molecular FormulaC21H33Cl2N3O
Molecular Weight414.42 g/mol
Exact Mass413.20
IUPAC Name2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[2-(azepan-1-yl)phenyl]acetamide;dihydrochloride
SMILESCl.Cl.O=C(CC1CC2CCC(C1)N2)Nc1ccccc1N1CCCCCC1
InChIInChI=1S/C21H31N3O.2ClH/c25-21(15-16-13-17-9-10-18(14-16)22-17)23-19-7-3-4-8-20(19)24-11-5-1-2-6-12-24;;/h3-4,7-8,16-18,22H,1-2,5-6,9-15H2,(H,23,25);2*1H
InChIKeyKWAMOQUZFBYGKO-UHFFFAOYSA-N
XLogP4.77
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[2-(azepan-1-yl)phenyl]acetamide;dihydrochloride with MolForge

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Related Compounds

2-(8-azabicyclo[3.2.1]octan-3-yl)-N-(2-piperidin-1-ylphenyl)acetamide;dihydrochloride
CID 119828036
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[2-(4-ethylpiperazin-1-yl)phenyl]acetamide
CID 119901048
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[2-(piperidine-1-carbonyl)phenyl]acetamide;hydrochloride
CID 119685001
2-(azetidin-3-yl)-N-(2-piperidin-1-ylphenyl)acetamide
CID 64611833
2-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]benzamide;hydrochloride
CID 119673021
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-(2-methylphenyl)acetamide
CID 79607846
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-(2-iodophenyl)acetamide
CID 79606850
2-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-N-propan-2-ylbenzamide;hydrochloride
CID 119704664
2-amino-N-(2-piperidin-1-ylphenyl)acetamide;dihydrochloride
CID 119828044
3-amino-N-[2-(azepan-1-yl)phenyl]propanamide;dihydrochloride
CID 119842100
2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-(2-pyrrolidin-1-ylphenyl)acetamide
CID 98773906
N-(2-piperidin-1-ylphenyl)propanamide
CID 960826

Frequently Asked Questions

What is the IUPAC name of 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[2-(azepan-1-yl)phenyl]acetamide;dihydrochloride?
The IUPAC name of 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[2-(azepan-1-yl)phenyl]acetamide;dihydrochloride (CID 119842083) is 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[2-(azepan-1-yl)phenyl]acetamide;dihydrochloride.
What is the SMILES notation for 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[2-(azepan-1-yl)phenyl]acetamide;dihydrochloride?
The canonical SMILES for 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[2-(azepan-1-yl)phenyl]acetamide;dihydrochloride is Cl.Cl.O=C(CC1CC2CCC(C1)N2)Nc1ccccc1N1CCCCCC1.
What is the InChIKey of 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[2-(azepan-1-yl)phenyl]acetamide;dihydrochloride?
The InChIKey is KWAMOQUZFBYGKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O.2ClH/c25-21(15-16-13-17-9-10-18(14-16)22-17)23-19-7-3-4-8-20(19)24-11-5-1-2-6-12-24;;/h3-4,7-8,16-18,22H,1-2,5-6,9-15H2,(H,23,25);2*1H.
What are the key properties of 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[2-(azepan-1-yl)phenyl]acetamide;dihydrochloride?
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[2-(azepan-1-yl)phenyl]acetamide;dihydrochloride has a molecular weight of 414.42 g/mol, XLogP of 4.77, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[2-(azepan-1-yl)phenyl]acetamide;dihydrochloride is sourced from PubChem (CID 119842083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).