N-(2-aminoethyl)-4-[(3-hydroxy-1-azabicyclo[2.2.2]octan-2-yl)methyl]benzamide

C17H25N3O2 — CID 84613373

IUPACN-(2-aminoethyl)-4-[(3-hydroxy-1-azabicyclo[2.2.2]octan-2-yl)methyl]benzamide
SMILESNCCNC(=O)c1ccc(CC2C(O)C3CCN2CC3)cc1
InChIInChI=1S/C17H25N3O2/c18-7-8-19-17(22)14-3-1-12(2-4-14)11-15-16(21)13-5-9-20(15)10-6-13/h1-4,13,15-16,21H,5-11,18H2,(H,19,22)
InChIKeyJBVJUZBTTUBQCA-UHFFFAOYSA-N
MW303.41 g/mol
LogP0.37
Rot. Bonds5

About N-(2-aminoethyl)-4-[(3-hydroxy-1-azabicyclo[2.2.2]octan-2-yl)methyl]benzamide

N-(2-aminoethyl)-4-[(3-hydroxy-1-azabicyclo[2.2.2]octan-2-yl)methyl]benzamide (PubChem CID 84613373) has the molecular formula C17H25N3O2 and a molecular weight of 303.41 g/mol. Its IUPAC name is N-(2-aminoethyl)-4-[(3-hydroxy-1-azabicyclo[2.2.2]octan-2-yl)methyl]benzamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-4-[(3-hydroxy-1-azabicyclo[2.2.2]octan-2-yl)methyl]benzamide
PubChem CID84613373
Molecular FormulaC17H25N3O2
Molecular Weight303.41 g/mol
Exact Mass303.19
IUPAC NameN-(2-aminoethyl)-4-[(3-hydroxy-1-azabicyclo[2.2.2]octan-2-yl)methyl]benzamide
SMILESNCCNC(=O)c1ccc(CC2C(O)C3CCN2CC3)cc1
InChIInChI=1S/C17H25N3O2/c18-7-8-19-17(22)14-3-1-12(2-4-14)11-15-16(21)13-5-9-20(15)10-6-13/h1-4,13,15-16,21H,5-11,18H2,(H,19,22)
InChIKeyJBVJUZBTTUBQCA-UHFFFAOYSA-N
XLogP0.37
TPSA78.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,3S)-2-benzyl-1-azabicyclo[2.2.2]octan-3-ol
CID 11042184
1-N,4-N-bis(2-aminoethyl)benzene-1,4-dicarboxamide
CID 58098446
2-[(3,4-dichlorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-ol
CID 110539258
N-(2-aminoethyl)-4-(morpholin-4-ylmethyl)benzamide
CID 84614014
N-(2-aminoethyl)-4-[(cyclopentanecarbonylamino)methyl]benzamide;hydrochloride
CID 119384153
N-(2-aminoethyl)-4-propylbenzamide;hydrochloride
CID 119384783
acetic acid;N-(2-aminoethyl)-4-(hydroxymethyl)benzamide
CID 67918850
N-(2-aminoethyl)-4-[(propanoylamino)methyl]benzamide
CID 39162903
N-(2-aminoethyl)-4-cyclohexyloxybenzamide
CID 110465257
4-(aminomethyl)-N-[2-(4-ethylpiperazin-1-yl)ethyl]benzamide
CID 119901794
1-N,3-N,5-N-tris(2-aminoethyl)benzene-1,3,5-tricarboxamide
CID 23569595
N-(2-aminoethyl)benzamide;ethane
CID 143976252

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-4-[(3-hydroxy-1-azabicyclo[2.2.2]octan-2-yl)methyl]benzamide?
The IUPAC name of N-(2-aminoethyl)-4-[(3-hydroxy-1-azabicyclo[2.2.2]octan-2-yl)methyl]benzamide (CID 84613373) is N-(2-aminoethyl)-4-[(3-hydroxy-1-azabicyclo[2.2.2]octan-2-yl)methyl]benzamide.
What is the SMILES notation for N-(2-aminoethyl)-4-[(3-hydroxy-1-azabicyclo[2.2.2]octan-2-yl)methyl]benzamide?
The canonical SMILES for N-(2-aminoethyl)-4-[(3-hydroxy-1-azabicyclo[2.2.2]octan-2-yl)methyl]benzamide is NCCNC(=O)c1ccc(CC2C(O)C3CCN2CC3)cc1.
What is the InChIKey of N-(2-aminoethyl)-4-[(3-hydroxy-1-azabicyclo[2.2.2]octan-2-yl)methyl]benzamide?
The InChIKey is JBVJUZBTTUBQCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2/c18-7-8-19-17(22)14-3-1-12(2-4-14)11-15-16(21)13-5-9-20(15)10-6-13/h1-4,13,15-16,21H,5-11,18H2,(H,19,22).
What are the key properties of N-(2-aminoethyl)-4-[(3-hydroxy-1-azabicyclo[2.2.2]octan-2-yl)methyl]benzamide?
N-(2-aminoethyl)-4-[(3-hydroxy-1-azabicyclo[2.2.2]octan-2-yl)methyl]benzamide has a molecular weight of 303.41 g/mol, XLogP of 0.37, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-4-[(3-hydroxy-1-azabicyclo[2.2.2]octan-2-yl)methyl]benzamide is sourced from PubChem (CID 84613373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).