3-(aminomethyl)-N-(1-azabicyclo[2.2.2]octan-3-yl)benzamide

C15H21N3O — CID 18069977

IUPAC3-(aminomethyl)-N-(1-azabicyclo[2.2.2]octan-3-yl)benzamide
SMILESNCc1cccc(C(=O)NC2CN3CCC2CC3)c1
InChIInChI=1S/C15H21N3O/c16-9-11-2-1-3-13(8-11)15(19)17-14-10-18-6-4-12(14)5-7-18/h1-3,8,12,14H,4-7,9-10,16H2,(H,17,19)
InChIKeyCGMPAEQSNNPADS-UHFFFAOYSA-N
MW259.35 g/mol
LogP0.97
Rot. Bonds3

About 3-(aminomethyl)-N-(1-azabicyclo[2.2.2]octan-3-yl)benzamide

3-(aminomethyl)-N-(1-azabicyclo[2.2.2]octan-3-yl)benzamide (PubChem CID 18069977) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is 3-(aminomethyl)-N-(1-azabicyclo[2.2.2]octan-3-yl)benzamide.

Molecular Properties

Compound Name3-(aminomethyl)-N-(1-azabicyclo[2.2.2]octan-3-yl)benzamide
PubChem CID18069977
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name3-(aminomethyl)-N-(1-azabicyclo[2.2.2]octan-3-yl)benzamide
SMILESNCc1cccc(C(=O)NC2CN3CCC2CC3)c1
InChIInChI=1S/C15H21N3O/c16-9-11-2-1-3-13(8-11)15(19)17-14-10-18-6-4-12(14)5-7-18/h1-3,8,12,14H,4-7,9-10,16H2,(H,17,19)
InChIKeyCGMPAEQSNNPADS-UHFFFAOYSA-N
XLogP0.97
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-azabicyclo[2.2.2]octan-3-yl)-3-[(Z)-N'-hydroxycarbamimidoyl]benzamide
CID 43156107
N-(1-azabicyclo[2.2.2]octan-3-yl)benzamide;hydrochloride
CID 19766290
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(3,5-dichlorophenyl)benzamide
CID 23599460
N-(1-azabicyclo[2.2.2]octan-3-yl)phenazine-2-carboxamide
CID 12985341
N-(1-azabicyclo[2.2.2]octan-3-yl)-8-chloronaphthalene-2-carboxamide
CID 22243458
4-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-methylbenzamide
CID 16787826
4-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-iodobenzamide
CID 58932943
3-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-methylbenzamide
CID 16793700
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-(125I)iodo(125I)benzamide
CID 11325679
3-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]phenoxy]benzamide
CID 18337457
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-phenylmethoxynaphthalene-2-carboxamide
CID 10150574
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-benzothiophene-5-carboxamide
CID 23529193

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-N-(1-azabicyclo[2.2.2]octan-3-yl)benzamide?
The IUPAC name of 3-(aminomethyl)-N-(1-azabicyclo[2.2.2]octan-3-yl)benzamide (CID 18069977) is 3-(aminomethyl)-N-(1-azabicyclo[2.2.2]octan-3-yl)benzamide.
What is the SMILES notation for 3-(aminomethyl)-N-(1-azabicyclo[2.2.2]octan-3-yl)benzamide?
The canonical SMILES for 3-(aminomethyl)-N-(1-azabicyclo[2.2.2]octan-3-yl)benzamide is NCc1cccc(C(=O)NC2CN3CCC2CC3)c1.
What is the InChIKey of 3-(aminomethyl)-N-(1-azabicyclo[2.2.2]octan-3-yl)benzamide?
The InChIKey is CGMPAEQSNNPADS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O/c16-9-11-2-1-3-13(8-11)15(19)17-14-10-18-6-4-12(14)5-7-18/h1-3,8,12,14H,4-7,9-10,16H2,(H,17,19).
What are the key properties of 3-(aminomethyl)-N-(1-azabicyclo[2.2.2]octan-3-yl)benzamide?
3-(aminomethyl)-N-(1-azabicyclo[2.2.2]octan-3-yl)benzamide has a molecular weight of 259.35 g/mol, XLogP of 0.97, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-N-(1-azabicyclo[2.2.2]octan-3-yl)benzamide is sourced from PubChem (CID 18069977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).