4-amino-5-chloro-2-methoxy-N-[(2R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide;(E)-but-2-enedioic acid

C20H26ClN3O6 — CID 162316926

IUPAC4-amino-5-chloro-2-methoxy-N-[(2R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide;(E)-but-2-enedioic acid
SMILESCOc1cc(N)c(Cl)cc1C(=O)NC1C2CCN(CC2)[C@@H]1C.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C16H22ClN3O2.C4H4O4/c1-9-15(10-3-5-20(9)6-4-10)19-16(21)11-7-12(17)13(18)8-14(11)22-2;5-3(6)1-2-4(7)8/h7-10,15H,3-6,18H2,1-2H3,(H,19,21);1-2H,(H,5,6)(H,7,8)/b;2-1+/t9-,15?;/m1./s1
InChIKeyQBEHVRCXJGTRFX-DFVNUSLUSA-N
MW439.90 g/mol
LogP1.86
Rot. Bonds5

About 4-amino-5-chloro-2-methoxy-N-[(2R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide;(E)-but-2-enedioic acid

4-amino-5-chloro-2-methoxy-N-[(2R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide;(E)-but-2-enedioic acid (PubChem CID 162316926) has the molecular formula C20H26ClN3O6 and a molecular weight of 439.90 g/mol. Its IUPAC name is 4-amino-5-chloro-2-methoxy-N-[(2R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide;(E)-but-2-enedioic acid.

Molecular Properties

Compound Name4-amino-5-chloro-2-methoxy-N-[(2R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide;(E)-but-2-enedioic acid
PubChem CID162316926
Molecular FormulaC20H26ClN3O6
Molecular Weight439.90 g/mol
Exact Mass439.15
IUPAC Name4-amino-5-chloro-2-methoxy-N-[(2R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide;(E)-but-2-enedioic acid
SMILESCOc1cc(N)c(Cl)cc1C(=O)NC1C2CCN(CC2)[C@@H]1C.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C16H22ClN3O2.C4H4O4/c1-9-15(10-3-5-20(9)6-4-10)19-16(21)11-7-12(17)13(18)8-14(11)22-2;5-3(6)1-2-4(7)8/h7-10,15H,3-6,18H2,1-2H3,(H,19,21);1-2H,(H,5,6)(H,7,8)/b;2-1+/t9-,15?;/m1./s1
InChIKeyQBEHVRCXJGTRFX-DFVNUSLUSA-N
XLogP1.86
TPSA142.19 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.90
LogP ≤ 51.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-amino-5-chloro-2-methoxy-N-[(2R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide;(E)-but-2-enedioic acid with MolForge

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Launch Full Analysis

Related Compounds

4-amino-5-chloro-2-methoxy-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide
CID 19766291
4-amino-N-[2-(4-aminoheptan-4-yl)-1-azabicyclo[2.2.2]octan-3-yl]-5-chloro-2-methoxybenzamide
CID 19108393
4-amino-5-chloro-2-methoxy-N-(1-methyl-2-oxopyrrolidin-3-yl)benzamide
CID 119782044
4-amino-N-[(3S,4R,5R,7R)-1-azatricyclo[3.3.1.03,7]nonan-4-yl]-5-chloro-2-methoxybenzamide
CID 10903347
4-amino-5-chloro-2-methoxy-N-(2-oxo-1-phenylpiperidin-3-yl)benzamide;hydrochloride
CID 119787621
4-amino-5-chloro-N-cyclohexyl-2-methoxybenzamide;hydrochloride
CID 119670043
2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]piperidin-1-yl]butanoic acid
CID 22080716
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-2-methoxy-N-(2-phenylcyclopentyl)benzamide
CID 119783099
4-amino-N-(1-benzylpiperidin-4-yl)-5-chloro-2-methoxybenzamide;dihydrochloride
CID 119827622
4-amino-N-(1-benzhydrylpiperidin-4-yl)-5-chloro-2-methoxybenzamide;hydrochloride
CID 3044767
tert-butyl 2-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-4-methylpiperidine-1-carboxylate
CID 67283222

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-chloro-2-methoxy-N-[(2R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide;(E)-but-2-enedioic acid?
The IUPAC name of 4-amino-5-chloro-2-methoxy-N-[(2R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide;(E)-but-2-enedioic acid (CID 162316926) is 4-amino-5-chloro-2-methoxy-N-[(2R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide;(E)-but-2-enedioic acid.
What is the SMILES notation for 4-amino-5-chloro-2-methoxy-N-[(2R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide;(E)-but-2-enedioic acid?
The canonical SMILES for 4-amino-5-chloro-2-methoxy-N-[(2R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide;(E)-but-2-enedioic acid is COc1cc(N)c(Cl)cc1C(=O)NC1C2CCN(CC2)[C@@H]1C.O=C(O)/C=C/C(=O)O.
What is the InChIKey of 4-amino-5-chloro-2-methoxy-N-[(2R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide;(E)-but-2-enedioic acid?
The InChIKey is QBEHVRCXJGTRFX-DFVNUSLUSA-N. The full InChI is InChI=1S/C16H22ClN3O2.C4H4O4/c1-9-15(10-3-5-20(9)6-4-10)19-16(21)11-7-12(17)13(18)8-14(11)22-2;5-3(6)1-2-4(7)8/h7-10,15H,3-6,18H2,1-2H3,(H,19,21);1-2H,(H,5,6)(H,7,8)/b;2-1+/t9-,15?;/m1./s1.
What are the key properties of 4-amino-5-chloro-2-methoxy-N-[(2R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide;(E)-but-2-enedioic acid?
4-amino-5-chloro-2-methoxy-N-[(2R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide;(E)-but-2-enedioic acid has a molecular weight of 439.90 g/mol, XLogP of 1.86, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-chloro-2-methoxy-N-[(2R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide;(E)-but-2-enedioic acid is sourced from PubChem (CID 162316926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).