4-amino-5-chloro-2-methoxy-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzamide;dihydrochloride

C17H26Cl3N3O2 — CID 119892106

IUPAC4-amino-5-chloro-2-methoxy-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzamide;dihydrochloride
SMILESCOc1cc(N)c(Cl)cc1C(=O)NC1CC2CCCC(C1)N2C.Cl.Cl
InChIInChI=1S/C17H24ClN3O2.2ClH/c1-21-11-4-3-5-12(21)7-10(6-11)20-17(22)13-8-14(18)15(19)9-16(13)23-2;;/h8-12H,3-7,19H2,1-2H3,(H,20,22);2*1H
InChIKeyKESMZXUZGYHBCG-UHFFFAOYSA-N
MW410.77 g/mol
LogP3.52
Rot. Bonds3

About 4-amino-5-chloro-2-methoxy-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzamide;dihydrochloride

4-amino-5-chloro-2-methoxy-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzamide;dihydrochloride (PubChem CID 119892106) has the molecular formula C17H26Cl3N3O2 and a molecular weight of 410.77 g/mol. Its IUPAC name is 4-amino-5-chloro-2-methoxy-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzamide;dihydrochloride.

Molecular Properties

Compound Name4-amino-5-chloro-2-methoxy-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzamide;dihydrochloride
PubChem CID119892106
Molecular FormulaC17H26Cl3N3O2
Molecular Weight410.77 g/mol
Exact Mass409.11
IUPAC Name4-amino-5-chloro-2-methoxy-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzamide;dihydrochloride
SMILESCOc1cc(N)c(Cl)cc1C(=O)NC1CC2CCCC(C1)N2C.Cl.Cl
InChIInChI=1S/C17H24ClN3O2.2ClH/c1-21-11-4-3-5-12(21)7-10(6-11)20-17(22)13-8-14(18)15(19)9-16(13)23-2;;/h8-12H,3-7,19H2,1-2H3,(H,20,22);2*1H
InChIKeyKESMZXUZGYHBCG-UHFFFAOYSA-N
XLogP3.52
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.77
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-amino-5-chloro-2-methoxy-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzamide;dihydrochloride with MolForge

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Related Compounds

4-[3-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-9-azabicyclo[3.3.1]nonan-9-yl]butanoic acid;hydrochloride
CID 67750450
4-amino-5-chloro-N-cyclohexyl-2-methoxybenzamide;hydrochloride
CID 119670043
N-[(2S,6R,9aR)-6-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl]-4-amino-5-chloro-2-methoxybenzamide
CID 505951
4-amino-5-chloro-N-(3-ethylcyclohexyl)-2-methoxybenzamide;hydrochloride
CID 119793328
4-amino-5-chloro-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-[(2R)-pent-3-yn-2-yl]oxybenzamide
CID 140516649
4-amino-5-chloro-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-pent-3-yn-2-yloxybenzamide
CID 5242401
4-amino-5-chloro-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-pent-3-ynoxybenzamide
CID 19048279
4-amino-5-chloro-2-hept-4-yn-2-yloxy-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)benzamide;hydrochloride
CID 19048273
4-amino-5-chloro-2-methoxy-N-(1-methyl-2-oxopyrrolidin-3-yl)benzamide
CID 119782044
4-amino-5-chloro-2-methoxy-N-(2,3,5,8-tetrahydro-1H-pyrazolo[1,2-a]pyridazin-2-yl)benzamide
CID 13121444
4-amino-N-(1-benzhydrylpiperidin-4-yl)-5-chloro-2-methoxybenzamide;hydrochloride
CID 3044767
3-[3-[(4-acetamido-5-chloro-2-methoxybenzoyl)amino]-9-azabicyclo[3.3.1]nonan-9-yl]propanoic acid
CID 142628573

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-chloro-2-methoxy-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzamide;dihydrochloride?
The IUPAC name of 4-amino-5-chloro-2-methoxy-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzamide;dihydrochloride (CID 119892106) is 4-amino-5-chloro-2-methoxy-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzamide;dihydrochloride.
What is the SMILES notation for 4-amino-5-chloro-2-methoxy-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzamide;dihydrochloride?
The canonical SMILES for 4-amino-5-chloro-2-methoxy-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzamide;dihydrochloride is COc1cc(N)c(Cl)cc1C(=O)NC1CC2CCCC(C1)N2C.Cl.Cl.
What is the InChIKey of 4-amino-5-chloro-2-methoxy-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzamide;dihydrochloride?
The InChIKey is KESMZXUZGYHBCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN3O2.2ClH/c1-21-11-4-3-5-12(21)7-10(6-11)20-17(22)13-8-14(18)15(19)9-16(13)23-2;;/h8-12H,3-7,19H2,1-2H3,(H,20,22);2*1H.
What are the key properties of 4-amino-5-chloro-2-methoxy-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzamide;dihydrochloride?
4-amino-5-chloro-2-methoxy-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzamide;dihydrochloride has a molecular weight of 410.77 g/mol, XLogP of 3.52, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-chloro-2-methoxy-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzamide;dihydrochloride is sourced from PubChem (CID 119892106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).