3-[3-(1,4-diazabicyclo[3.2.1]octan-4-yl)-3-oxopropyl]-N-methylbenzamide

C17H23N3O2 — CID 138035784

IUPAC3-[3-(1,4-diazabicyclo[3.2.1]octan-4-yl)-3-oxopropyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(CCC(=O)N2CCN3CCC2C3)c1
InChIInChI=1S/C17H23N3O2/c1-18-17(22)14-4-2-3-13(11-14)5-6-16(21)20-10-9-19-8-7-15(20)12-19/h2-4,11,15H,5-10,12H2,1H3,(H,18,22)
InChIKeyABFLEMJTRCJOFG-UHFFFAOYSA-N
MW301.39 g/mol
LogP0.90
Rot. Bonds4

About 3-[3-(1,4-diazabicyclo[3.2.1]octan-4-yl)-3-oxopropyl]-N-methylbenzamide

3-[3-(1,4-diazabicyclo[3.2.1]octan-4-yl)-3-oxopropyl]-N-methylbenzamide (PubChem CID 138035784) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is 3-[3-(1,4-diazabicyclo[3.2.1]octan-4-yl)-3-oxopropyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[3-(1,4-diazabicyclo[3.2.1]octan-4-yl)-3-oxopropyl]-N-methylbenzamide
PubChem CID138035784
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Name3-[3-(1,4-diazabicyclo[3.2.1]octan-4-yl)-3-oxopropyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(CCC(=O)N2CCN3CCC2C3)c1
InChIInChI=1S/C17H23N3O2/c1-18-17(22)14-4-2-3-13(11-14)5-6-16(21)20-10-9-19-8-7-15(20)12-19/h2-4,11,15H,5-10,12H2,1H3,(H,18,22)
InChIKeyABFLEMJTRCJOFG-UHFFFAOYSA-N
XLogP0.90
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-[3-(methylcarbamoyl)phenyl]propanoyl]piperidine-3-carboxylic acid
CID 120512559
3-[3-[[(3R,4R)-1-ethyl-3-methylpiperidin-4-yl]-methylamino]-3-oxopropyl]-N-methylbenzamide
CID 97239927
2-[cyclopropyl-[3-[3-(methylcarbamoyl)phenyl]propanoyl]amino]acetic acid
CID 120517535
3-[2-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]ethyl]-N-methylbenzamide
CID 111817572
3-ethyl-N-methylbenzamide
CID 59115297
2-[3-[3-(methylcarbamoyl)phenyl]propanoylamino]cyclooctane-1-carboxylic acid
CID 120532940
3-[2-[4-(2,3-dihydroindol-1-yl)piperidin-1-yl]-2-oxoethyl]-N-methylbenzamide
CID 157103593
2-[2-[3-[3-(methylcarbamoyl)phenyl]propanoylamino]ethylsulfanyl]acetic acid
CID 120526461
4-[2-[3-[3-(methylcarbamoyl)phenyl]propanoylamino]ethyl]benzoic acid
CID 120512961
(4R)-4-methyl-N-[[3-(methylcarbamoyl)phenyl]methyl]azepane-1-carboxamide
CID 95041605
3-(aminomethyl)-N-methylbenzamide;ethane
CID 143416429
1-[3-[3-(methylcarbamoyl)phenyl]propanoylamino]cyclopentane-1-carboxylic acid
CID 120515051

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1,4-diazabicyclo[3.2.1]octan-4-yl)-3-oxopropyl]-N-methylbenzamide?
The IUPAC name of 3-[3-(1,4-diazabicyclo[3.2.1]octan-4-yl)-3-oxopropyl]-N-methylbenzamide (CID 138035784) is 3-[3-(1,4-diazabicyclo[3.2.1]octan-4-yl)-3-oxopropyl]-N-methylbenzamide.
What is the SMILES notation for 3-[3-(1,4-diazabicyclo[3.2.1]octan-4-yl)-3-oxopropyl]-N-methylbenzamide?
The canonical SMILES for 3-[3-(1,4-diazabicyclo[3.2.1]octan-4-yl)-3-oxopropyl]-N-methylbenzamide is CNC(=O)c1cccc(CCC(=O)N2CCN3CCC2C3)c1.
What is the InChIKey of 3-[3-(1,4-diazabicyclo[3.2.1]octan-4-yl)-3-oxopropyl]-N-methylbenzamide?
The InChIKey is ABFLEMJTRCJOFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-18-17(22)14-4-2-3-13(11-14)5-6-16(21)20-10-9-19-8-7-15(20)12-19/h2-4,11,15H,5-10,12H2,1H3,(H,18,22).
What are the key properties of 3-[3-(1,4-diazabicyclo[3.2.1]octan-4-yl)-3-oxopropyl]-N-methylbenzamide?
3-[3-(1,4-diazabicyclo[3.2.1]octan-4-yl)-3-oxopropyl]-N-methylbenzamide has a molecular weight of 301.39 g/mol, XLogP of 0.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1,4-diazabicyclo[3.2.1]octan-4-yl)-3-oxopropyl]-N-methylbenzamide is sourced from PubChem (CID 138035784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).