N-(8-azabicyclo[3.2.1]octan-3-yl)-4-[butyl(ethyl)amino]benzamide;dihydrochloride

C20H33Cl2N3O — CID 119456002

IUPACN-(8-azabicyclo[3.2.1]octan-3-yl)-4-[butyl(ethyl)amino]benzamide;dihydrochloride
SMILESCCCCN(CC)c1ccc(C(=O)NC2CC3CCC(C2)N3)cc1.Cl.Cl
InChIInChI=1S/C20H31N3O.2ClH/c1-3-5-12-23(4-2)19-10-6-15(7-11-19)20(24)22-18-13-16-8-9-17(14-18)21-16;;/h6-7,10-11,16-18,21H,3-5,8-9,12-14H2,1-2H3,(H,22,24);2*1H
InChIKeyYMVRCNHNMYPVGB-UHFFFAOYSA-N
MW402.41 g/mol
LogP4.17
Rot. Bonds7

About N-(8-azabicyclo[3.2.1]octan-3-yl)-4-[butyl(ethyl)amino]benzamide;dihydrochloride

N-(8-azabicyclo[3.2.1]octan-3-yl)-4-[butyl(ethyl)amino]benzamide;dihydrochloride (PubChem CID 119456002) has the molecular formula C20H33Cl2N3O and a molecular weight of 402.41 g/mol. Its IUPAC name is N-(8-azabicyclo[3.2.1]octan-3-yl)-4-[butyl(ethyl)amino]benzamide;dihydrochloride.

Molecular Properties

Compound NameN-(8-azabicyclo[3.2.1]octan-3-yl)-4-[butyl(ethyl)amino]benzamide;dihydrochloride
PubChem CID119456002
Molecular FormulaC20H33Cl2N3O
Molecular Weight402.41 g/mol
Exact Mass401.20
IUPAC NameN-(8-azabicyclo[3.2.1]octan-3-yl)-4-[butyl(ethyl)amino]benzamide;dihydrochloride
SMILESCCCCN(CC)c1ccc(C(=O)NC2CC3CCC(C2)N3)cc1.Cl.Cl
InChIInChI=1S/C20H31N3O.2ClH/c1-3-5-12-23(4-2)19-10-6-15(7-11-19)20(24)22-18-13-16-8-9-17(14-18)21-16;;/h6-7,10-11,16-18,21H,3-5,8-9,12-14H2,1-2H3,(H,22,24);2*1H
InChIKeyYMVRCNHNMYPVGB-UHFFFAOYSA-N
XLogP4.17
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(8-azabicyclo[3.2.1]octan-3-yl)-4-[methyl(propyl)amino]benzamide
CID 119459719
N-(8-azabicyclo[3.2.1]octan-3-yl)-4-[benzyl(ethyl)amino]benzamide
CID 119458968
N-(8-azabicyclo[3.2.1]octan-3-yl)-4-butoxybenzamide;hydrochloride
CID 119456286
N-(8-azabicyclo[3.2.1]octan-3-yl)-4-methoxybenzamide;hydrochloride
CID 119456903
N-(8-azabicyclo[3.2.1]octan-3-yl)-2-butyl-1,3-dioxoisoindole-5-carboxamide;hydrochloride
CID 119458632
4-(acetamidomethyl)-N-(8-azabicyclo[3.2.1]octan-3-yl)benzamide
CID 119456323
1-N-cyclopropyl-4-N-[4-(diethylamino)phenyl]benzene-1,4-dicarboxamide
CID 109043408
N-(8-azabicyclo[3.2.1]octan-3-yl)-4-(phenylcarbamoylamino)benzamide;hydrochloride
CID 119457174
N-(8-azabicyclo[3.2.1]octan-3-yl)-3,4-dipropoxybenzamide
CID 119458823
N-(8-azabicyclo[3.2.1]octan-3-yl)-4-[methyl(phenyl)sulfamoyl]benzamide;hydrochloride
CID 119457671
N-(3-aminobutyl)-4-[butyl(ethyl)amino]benzamide
CID 119495764
N-[(2S)-1-aminopropan-2-yl]-4-[butyl(ethyl)amino]benzamide
CID 120505281

Frequently Asked Questions

What is the IUPAC name of N-(8-azabicyclo[3.2.1]octan-3-yl)-4-[butyl(ethyl)amino]benzamide;dihydrochloride?
The IUPAC name of N-(8-azabicyclo[3.2.1]octan-3-yl)-4-[butyl(ethyl)amino]benzamide;dihydrochloride (CID 119456002) is N-(8-azabicyclo[3.2.1]octan-3-yl)-4-[butyl(ethyl)amino]benzamide;dihydrochloride.
What is the SMILES notation for N-(8-azabicyclo[3.2.1]octan-3-yl)-4-[butyl(ethyl)amino]benzamide;dihydrochloride?
The canonical SMILES for N-(8-azabicyclo[3.2.1]octan-3-yl)-4-[butyl(ethyl)amino]benzamide;dihydrochloride is CCCCN(CC)c1ccc(C(=O)NC2CC3CCC(C2)N3)cc1.Cl.Cl.
What is the InChIKey of N-(8-azabicyclo[3.2.1]octan-3-yl)-4-[butyl(ethyl)amino]benzamide;dihydrochloride?
The InChIKey is YMVRCNHNMYPVGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O.2ClH/c1-3-5-12-23(4-2)19-10-6-15(7-11-19)20(24)22-18-13-16-8-9-17(14-18)21-16;;/h6-7,10-11,16-18,21H,3-5,8-9,12-14H2,1-2H3,(H,22,24);2*1H.
What are the key properties of N-(8-azabicyclo[3.2.1]octan-3-yl)-4-[butyl(ethyl)amino]benzamide;dihydrochloride?
N-(8-azabicyclo[3.2.1]octan-3-yl)-4-[butyl(ethyl)amino]benzamide;dihydrochloride has a molecular weight of 402.41 g/mol, XLogP of 4.17, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-azabicyclo[3.2.1]octan-3-yl)-4-[butyl(ethyl)amino]benzamide;dihydrochloride is sourced from PubChem (CID 119456002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).