N-(3-aminopropyl)-4-(2-ethyl-5-oxo-2-azabicyclo[2.2.2]octan-3-yl)benzamide

C19H27N3O2 — CID 84613389

IUPACN-(3-aminopropyl)-4-(2-ethyl-5-oxo-2-azabicyclo[2.2.2]octan-3-yl)benzamide
SMILESCCN1C2CCC(C(=O)C2)C1c1ccc(C(=O)NCCCN)cc1
InChIInChI=1S/C19H27N3O2/c1-2-22-15-8-9-16(17(23)12-15)18(22)13-4-6-14(7-5-13)19(24)21-11-3-10-20/h4-7,15-16,18H,2-3,8-12,20H2,1H3,(H,21,24)
InChIKeyKIXNUOBAIGWLKG-UHFFFAOYSA-N
MW329.44 g/mol
LogP1.88
Rot. Bonds6

About N-(3-aminopropyl)-4-(2-ethyl-5-oxo-2-azabicyclo[2.2.2]octan-3-yl)benzamide

N-(3-aminopropyl)-4-(2-ethyl-5-oxo-2-azabicyclo[2.2.2]octan-3-yl)benzamide (PubChem CID 84613389) has the molecular formula C19H27N3O2 and a molecular weight of 329.44 g/mol. Its IUPAC name is N-(3-aminopropyl)-4-(2-ethyl-5-oxo-2-azabicyclo[2.2.2]octan-3-yl)benzamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-4-(2-ethyl-5-oxo-2-azabicyclo[2.2.2]octan-3-yl)benzamide
PubChem CID84613389
Molecular FormulaC19H27N3O2
Molecular Weight329.44 g/mol
Exact Mass329.21
IUPAC NameN-(3-aminopropyl)-4-(2-ethyl-5-oxo-2-azabicyclo[2.2.2]octan-3-yl)benzamide
SMILESCCN1C2CCC(C(=O)C2)C1c1ccc(C(=O)NCCCN)cc1
InChIInChI=1S/C19H27N3O2/c1-2-22-15-8-9-16(17(23)12-15)18(22)13-4-6-14(7-5-13)19(24)21-11-3-10-20/h4-7,15-16,18H,2-3,8-12,20H2,1H3,(H,21,24)
InChIKeyKIXNUOBAIGWLKG-UHFFFAOYSA-N
XLogP1.88
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-N-(3-aminopropyl)benzene-1,4-dicarboxamide
CID 11053215
N-[[4-(3-aminopropylcarbamoyl)phenyl]methyl]-4-methylbenzamide
CID 82097442
N-(3-aminopropyl)naphthalene-2-carboxamide
CID 24691516
N-(3-aminopropyl)-4-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide
CID 108796599
1-N,4-N-bis(2-aminoethyl)benzene-1,4-dicarboxamide
CID 58098446
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CID 119408692
N-(3-aminopropyl)-4-(4-propan-2-ylpiperazin-1-yl)benzamide
CID 119408955
N-(5-aminopentyl)-4-hydroxybenzamide
CID 11459592
N-[3-[4-[3-(3-aminopropylamino)propylamino]butylamino]propyl]-4-hydroxybenzamide
CID 101205073
N-(3-aminopropyl)-1-ethylpyrazole-3-carboxamide
CID 19621049
N-(3-aminopropyl)-2,3-dihydro-1H-isoindole-5-carboxamide
CID 103998692
N-(3-aminopropyl)-4-(2-methoxyethoxy)benzamide;hydrochloride
CID 119406862

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-4-(2-ethyl-5-oxo-2-azabicyclo[2.2.2]octan-3-yl)benzamide?
The IUPAC name of N-(3-aminopropyl)-4-(2-ethyl-5-oxo-2-azabicyclo[2.2.2]octan-3-yl)benzamide (CID 84613389) is N-(3-aminopropyl)-4-(2-ethyl-5-oxo-2-azabicyclo[2.2.2]octan-3-yl)benzamide.
What is the SMILES notation for N-(3-aminopropyl)-4-(2-ethyl-5-oxo-2-azabicyclo[2.2.2]octan-3-yl)benzamide?
The canonical SMILES for N-(3-aminopropyl)-4-(2-ethyl-5-oxo-2-azabicyclo[2.2.2]octan-3-yl)benzamide is CCN1C2CCC(C(=O)C2)C1c1ccc(C(=O)NCCCN)cc1.
What is the InChIKey of N-(3-aminopropyl)-4-(2-ethyl-5-oxo-2-azabicyclo[2.2.2]octan-3-yl)benzamide?
The InChIKey is KIXNUOBAIGWLKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O2/c1-2-22-15-8-9-16(17(23)12-15)18(22)13-4-6-14(7-5-13)19(24)21-11-3-10-20/h4-7,15-16,18H,2-3,8-12,20H2,1H3,(H,21,24).
What are the key properties of N-(3-aminopropyl)-4-(2-ethyl-5-oxo-2-azabicyclo[2.2.2]octan-3-yl)benzamide?
N-(3-aminopropyl)-4-(2-ethyl-5-oxo-2-azabicyclo[2.2.2]octan-3-yl)benzamide has a molecular weight of 329.44 g/mol, XLogP of 1.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-4-(2-ethyl-5-oxo-2-azabicyclo[2.2.2]octan-3-yl)benzamide is sourced from PubChem (CID 84613389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).