N-(2-aminophenyl)-4-[[8-(cyclopropylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzamide;dihydrochloride

C24H31Cl2N3O2 — CID 138673093

IUPACN-(2-aminophenyl)-4-[[8-(cyclopropylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzamide;dihydrochloride
SMILESCl.Cl.Nc1ccccc1NC(=O)c1ccc(OC2CC3CCC(C2)N3CC2CC2)cc1
InChIInChI=1S/C24H29N3O2.2ClH/c25-22-3-1-2-4-23(22)26-24(28)17-7-11-20(12-8-17)29-21-13-18-9-10-19(14-21)27(18)15-16-5-6-16;;/h1-4,7-8,11-12,16,18-19,21H,5-6,9-10,13-15,25H2,(H,26,28);2*1H
InChIKeyGWQXQMVXYNWZJO-UHFFFAOYSA-N
MW464.44 g/mol
LogP5.15
Rot. Bonds6

About N-(2-aminophenyl)-4-[[8-(cyclopropylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzamide;dihydrochloride

N-(2-aminophenyl)-4-[[8-(cyclopropylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzamide;dihydrochloride (PubChem CID 138673093) has the molecular formula C24H31Cl2N3O2 and a molecular weight of 464.44 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[[8-(cyclopropylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzamide;dihydrochloride.

Molecular Properties

Compound NameN-(2-aminophenyl)-4-[[8-(cyclopropylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzamide;dihydrochloride
PubChem CID138673093
Molecular FormulaC24H31Cl2N3O2
Molecular Weight464.44 g/mol
Exact Mass463.18
IUPAC NameN-(2-aminophenyl)-4-[[8-(cyclopropylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzamide;dihydrochloride
SMILESCl.Cl.Nc1ccccc1NC(=O)c1ccc(OC2CC3CCC(C2)N3CC2CC2)cc1
InChIInChI=1S/C24H29N3O2.2ClH/c25-22-3-1-2-4-23(22)26-24(28)17-7-11-20(12-8-17)29-21-13-18-9-10-19(14-21)27(18)15-16-5-6-16;;/h1-4,7-8,11-12,16,18-19,21H,5-6,9-10,13-15,25H2,(H,26,28);2*1H
InChIKeyGWQXQMVXYNWZJO-UHFFFAOYSA-N
XLogP5.15
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.44
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-(2-aminophenyl)-4-[[8-(2-methylpropyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzamide;methane
CID 158787902
4-N-(2-aminophenyl)-1-N-(cyclopropylmethyl)benzene-1,4-dicarboxamide
CID 10380630
N-(2-aminophenyl)-4-[1-(2-methylpropyl)piperidin-4-yl]oxybenzamide;methane
CID 160587911
N-(2-aminophenyl)-4-(2,2-dimethylpropyl)benzamide
CID 58916411
N-(2-aminophenyl)-4-[1-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methyl]piperidin-4-yl]oxybenzamide
CID 145225760
N-(2-aminophenyl)-4-[[1-(cyclopropylmethyl)azepan-4-yl]amino]benzamide;methane
CID 157178118
N-(2-aminophenyl)-4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]benzamide
CID 119421973
N-(2-aminophenyl)-4-naphthalen-2-yloxybenzamide
CID 10760610
4-[(2-aminophenyl)carbamoyl]benzoic acid
CID 61408098
N-(2-aminophenyl)-4-[[(1-benzylpiperidin-4-yl)methylamino]methyl]benzamide
CID 171354291
[(3S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl] carbamate
CID 69032775
[(3S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl]-(cyclopropylmethyl)carbamic acid
CID 69299626

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-4-[[8-(cyclopropylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzamide;dihydrochloride?
The IUPAC name of N-(2-aminophenyl)-4-[[8-(cyclopropylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzamide;dihydrochloride (CID 138673093) is N-(2-aminophenyl)-4-[[8-(cyclopropylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzamide;dihydrochloride.
What is the SMILES notation for N-(2-aminophenyl)-4-[[8-(cyclopropylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzamide;dihydrochloride?
The canonical SMILES for N-(2-aminophenyl)-4-[[8-(cyclopropylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzamide;dihydrochloride is Cl.Cl.Nc1ccccc1NC(=O)c1ccc(OC2CC3CCC(C2)N3CC2CC2)cc1.
What is the InChIKey of N-(2-aminophenyl)-4-[[8-(cyclopropylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzamide;dihydrochloride?
The InChIKey is GWQXQMVXYNWZJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O2.2ClH/c25-22-3-1-2-4-23(22)26-24(28)17-7-11-20(12-8-17)29-21-13-18-9-10-19(14-21)27(18)15-16-5-6-16;;/h1-4,7-8,11-12,16,18-19,21H,5-6,9-10,13-15,25H2,(H,26,28);2*1H.
What are the key properties of N-(2-aminophenyl)-4-[[8-(cyclopropylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzamide;dihydrochloride?
N-(2-aminophenyl)-4-[[8-(cyclopropylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzamide;dihydrochloride has a molecular weight of 464.44 g/mol, XLogP of 5.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-4-[[8-(cyclopropylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzamide;dihydrochloride is sourced from PubChem (CID 138673093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).