3-[[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]methyl]-N-butan-2-ylbenzamide

C21H31N3O2 — CID 119719747

IUPAC3-[[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]methyl]-N-butan-2-ylbenzamide
SMILESCCC(C)NC(=O)c1cccc(CNC(=O)CC2CC3CCC(C2)N3)c1
InChIInChI=1S/C21H31N3O2/c1-3-14(2)23-21(26)17-6-4-5-15(9-17)13-22-20(25)12-16-10-18-7-8-19(11-16)24-18/h4-6,9,14,16,18-19,24H,3,7-8,10-13H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyIZFDGEVWDNKBLL-UHFFFAOYSA-N
MW357.50 g/mol
LogP2.75
Rot. Bonds7

About 3-[[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]methyl]-N-butan-2-ylbenzamide

3-[[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]methyl]-N-butan-2-ylbenzamide (PubChem CID 119719747) has the molecular formula C21H31N3O2 and a molecular weight of 357.50 g/mol. Its IUPAC name is 3-[[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]methyl]-N-butan-2-ylbenzamide.

Molecular Properties

Compound Name3-[[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]methyl]-N-butan-2-ylbenzamide
PubChem CID119719747
Molecular FormulaC21H31N3O2
Molecular Weight357.50 g/mol
Exact Mass357.24
IUPAC Name3-[[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]methyl]-N-butan-2-ylbenzamide
SMILESCCC(C)NC(=O)c1cccc(CNC(=O)CC2CC3CCC(C2)N3)c1
InChIInChI=1S/C21H31N3O2/c1-3-14(2)23-21(26)17-6-4-5-15(9-17)13-22-20(25)12-16-10-18-7-8-19(11-16)24-18/h4-6,9,14,16,18-19,24H,3,7-8,10-13H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyIZFDGEVWDNKBLL-UHFFFAOYSA-N
XLogP2.75
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 3-[[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]methyl]-N-butan-2-ylbenzamide with MolForge

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Related Compounds

3-[(3-aminopropanoylamino)methyl]-N-butan-2-ylbenzamide
CID 119287321
N-butan-2-yl-3-[(3-piperidin-4-ylbutanoylamino)methyl]benzamide;hydrochloride
CID 119719754
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[[3-(2-methylpropoxy)phenyl]methyl]acetamide
CID 119751157
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[[3-[(dimethylamino)methyl]phenyl]methyl]acetamide
CID 119842534
N-[(2S)-butan-2-yl]-3-[[[(2S)-2-methylbutanoyl]amino]methyl]benzamide
CID 94180645
N-butan-2-yl-3-[(3-phenylpropanoylamino)methyl]benzamide
CID 47043715
N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119287317
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-butan-2-ylacetamide
CID 79608095
3-[(4-aminopentanoylamino)methyl]-N-butan-2-ylbenzamide;hydrochloride
CID 120560222
3-[[[(2R)-2-aminopropanoyl]amino]methyl]-N-butan-2-ylbenzamide;hydrochloride
CID 119287336
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]acetamide
CID 119744704
N-[(2R)-butan-2-yl]-3-[[[(1S)-cyclohex-3-ene-1-carbonyl]amino]methyl]benzamide
CID 94181986

Frequently Asked Questions

What is the IUPAC name of 3-[[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]methyl]-N-butan-2-ylbenzamide?
The IUPAC name of 3-[[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]methyl]-N-butan-2-ylbenzamide (CID 119719747) is 3-[[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]methyl]-N-butan-2-ylbenzamide.
What is the SMILES notation for 3-[[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]methyl]-N-butan-2-ylbenzamide?
The canonical SMILES for 3-[[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]methyl]-N-butan-2-ylbenzamide is CCC(C)NC(=O)c1cccc(CNC(=O)CC2CC3CCC(C2)N3)c1.
What is the InChIKey of 3-[[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]methyl]-N-butan-2-ylbenzamide?
The InChIKey is IZFDGEVWDNKBLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O2/c1-3-14(2)23-21(26)17-6-4-5-15(9-17)13-22-20(25)12-16-10-18-7-8-19(11-16)24-18/h4-6,9,14,16,18-19,24H,3,7-8,10-13H2,1-2H3,(H,22,25)(H,23,26).
What are the key properties of 3-[[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]methyl]-N-butan-2-ylbenzamide?
3-[[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]methyl]-N-butan-2-ylbenzamide has a molecular weight of 357.50 g/mol, XLogP of 2.75, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]methyl]-N-butan-2-ylbenzamide is sourced from PubChem (CID 119719747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).