4-amino-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-chloro-2-methoxybenzamide

C15H20ClN3O2 — CID 91592044

IUPAC4-amino-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-chloro-2-methoxybenzamide
SMILESCOc1c(C(=O)N[C@H]2CN3CCC2CC3)ccc(N)c1Cl
InChIInChI=1S/C15H20ClN3O2/c1-21-14-10(2-3-11(17)13(14)16)15(20)18-12-8-19-6-4-9(12)5-7-19/h2-3,9,12H,4-8,17H2,1H3,(H,18,20)/t12-/m0/s1
InChIKeyFJWKJVKOPSDSBP-LBPRGKRZSA-N
MW309.80 g/mol
LogP1.75
Rot. Bonds3

About 4-amino-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-chloro-2-methoxybenzamide

4-amino-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-chloro-2-methoxybenzamide (PubChem CID 91592044) has the molecular formula C15H20ClN3O2 and a molecular weight of 309.80 g/mol. Its IUPAC name is 4-amino-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-chloro-2-methoxybenzamide.

Molecular Properties

Compound Name4-amino-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-chloro-2-methoxybenzamide
PubChem CID91592044
Molecular FormulaC15H20ClN3O2
Molecular Weight309.80 g/mol
Exact Mass309.12
IUPAC Name4-amino-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-chloro-2-methoxybenzamide
SMILESCOc1c(C(=O)N[C@H]2CN3CCC2CC3)ccc(N)c1Cl
InChIInChI=1S/C15H20ClN3O2/c1-21-14-10(2-3-11(17)13(14)16)15(20)18-12-8-19-6-4-9(12)5-7-19/h2-3,9,12H,4-8,17H2,1H3,(H,18,20)/t12-/m0/s1
InChIKeyFJWKJVKOPSDSBP-LBPRGKRZSA-N
XLogP1.75
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.80
LogP ≤ 51.75
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-(1-azabicyclo[2.2.2]octan-3-yl)-2,4-dichlorobenzamide
CID 3523885
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-chloronaphthalene-1-carboxamide
CID 3996470
4-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-methylbenzamide
CID 16787826
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-methoxybenzamide;oxalic acid
CID 24834277
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-bromo-4-chlorobenzamide
CID 107988022
N-(1-azabicyclo[2.2.2]octan-3-yl)-3-chloro-4-methoxybenzamide
CID 3980105
N-(1-azabicyclo[2.2.2]octan-3-ylcarbamothioyl)-2-methoxy-3-methylbenzamide
CID 3971029
5-[4-(2-aminoethyl)phenoxy]-N-(1-azabicyclo[2.2.2]octan-3-yl)-2,3,4-trimethoxybenzamide;dihydrochloride
CID 171992013
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-chloro-8-methoxy-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide
CID 70054019
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-hydroxybenzamide
CID 15020109
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-chloro-5-methoxypyrimidine-2-carboxamide
CID 87940203
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-hydrazinylbenzamide
CID 55052611

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-chloro-2-methoxybenzamide?
The IUPAC name of 4-amino-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-chloro-2-methoxybenzamide (CID 91592044) is 4-amino-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-chloro-2-methoxybenzamide.
What is the SMILES notation for 4-amino-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-chloro-2-methoxybenzamide?
The canonical SMILES for 4-amino-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-chloro-2-methoxybenzamide is COc1c(C(=O)N[C@H]2CN3CCC2CC3)ccc(N)c1Cl.
What is the InChIKey of 4-amino-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-chloro-2-methoxybenzamide?
The InChIKey is FJWKJVKOPSDSBP-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H20ClN3O2/c1-21-14-10(2-3-11(17)13(14)16)15(20)18-12-8-19-6-4-9(12)5-7-19/h2-3,9,12H,4-8,17H2,1H3,(H,18,20)/t12-/m0/s1.
What are the key properties of 4-amino-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-chloro-2-methoxybenzamide?
4-amino-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-chloro-2-methoxybenzamide has a molecular weight of 309.80 g/mol, XLogP of 1.75, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-chloro-2-methoxybenzamide is sourced from PubChem (CID 91592044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).