1-(4-methoxyphenyl)-2-(1,3,5-triazabicyclo[3.3.1]nonan-3-ylmethylamino)ethanone

C16H24N4O2 — CID 126765577

IUPAC1-(4-methoxyphenyl)-2-(1,3,5-triazabicyclo[3.3.1]nonan-3-ylmethylamino)ethanone
SMILESCOc1ccc(C(=O)CNCN2CN3CCCN(C3)C2)cc1
InChIInChI=1S/C16H24N4O2/c1-22-15-5-3-14(4-6-15)16(21)9-17-10-20-12-18-7-2-8-19(11-18)13-20/h3-6,17H,2,7-13H2,1H3
InChIKeyFJBGMTYRMNLRAA-UHFFFAOYSA-N
MW304.39 g/mol
LogP0.62
Rot. Bonds6

About 1-(4-methoxyphenyl)-2-(1,3,5-triazabicyclo[3.3.1]nonan-3-ylmethylamino)ethanone

1-(4-methoxyphenyl)-2-(1,3,5-triazabicyclo[3.3.1]nonan-3-ylmethylamino)ethanone (PubChem CID 126765577) has the molecular formula C16H24N4O2 and a molecular weight of 304.39 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-2-(1,3,5-triazabicyclo[3.3.1]nonan-3-ylmethylamino)ethanone.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-2-(1,3,5-triazabicyclo[3.3.1]nonan-3-ylmethylamino)ethanone
PubChem CID126765577
Molecular FormulaC16H24N4O2
Molecular Weight304.39 g/mol
Exact Mass304.19
IUPAC Name1-(4-methoxyphenyl)-2-(1,3,5-triazabicyclo[3.3.1]nonan-3-ylmethylamino)ethanone
SMILESCOc1ccc(C(=O)CNCN2CN3CCCN(C3)C2)cc1
InChIInChI=1S/C16H24N4O2/c1-22-15-5-3-14(4-6-15)16(21)9-17-10-20-12-18-7-2-8-19(11-18)13-20/h3-6,17H,2,7-13H2,1H3
InChIKeyFJBGMTYRMNLRAA-UHFFFAOYSA-N
XLogP0.62
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-(dimethylamino)ethylamino]-1-(4-methoxyphenyl)ethanone
CID 82101862
1-(4-methoxyphenyl)-2-(2-methylpropylamino)ethanone
CID 94258475
1-(4-methoxyphenyl)-2-[(2-phenyl-2-pyrrolidin-1-ylethyl)amino]ethanone
CID 110825707
1-(4-chlorophenyl)-2-[[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]amino]ethanone
CID 110825339
2-[[1-(dimethylamino)cyclohexyl]methylamino]-1-(4-methoxyphenyl)ethanone
CID 110825746
2-(3,4-dimethoxypyrrolidin-1-yl)-1-(4-methoxyphenyl)ethanone
CID 103535688
2-(cycloheptylamino)-1-(4-methoxyphenyl)ethanone
CID 2404150
1-(4-methoxyphenyl)-2-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-yl)ethanone bromide
CID 10474230
2-[4-(2-hydroxyethyl)piperazin-1-yl]-1-(4-methoxyphenyl)ethanone
CID 62025523
1-(4-chlorophenyl)-2-[2-(4-methoxyphenyl)ethylamino]ethanone
CID 82104490
2-(1,3-dimethyl-1,3-diazinan-2-ylidene)-1-(4-methoxyphenyl)ethanone
CID 10682780
2-(3-hydroxyazetidin-1-yl)-1-(4-methoxyphenyl)ethanone
CID 121200224

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-2-(1,3,5-triazabicyclo[3.3.1]nonan-3-ylmethylamino)ethanone?
The IUPAC name of 1-(4-methoxyphenyl)-2-(1,3,5-triazabicyclo[3.3.1]nonan-3-ylmethylamino)ethanone (CID 126765577) is 1-(4-methoxyphenyl)-2-(1,3,5-triazabicyclo[3.3.1]nonan-3-ylmethylamino)ethanone.
What is the SMILES notation for 1-(4-methoxyphenyl)-2-(1,3,5-triazabicyclo[3.3.1]nonan-3-ylmethylamino)ethanone?
The canonical SMILES for 1-(4-methoxyphenyl)-2-(1,3,5-triazabicyclo[3.3.1]nonan-3-ylmethylamino)ethanone is COc1ccc(C(=O)CNCN2CN3CCCN(C3)C2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-2-(1,3,5-triazabicyclo[3.3.1]nonan-3-ylmethylamino)ethanone?
The InChIKey is FJBGMTYRMNLRAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O2/c1-22-15-5-3-14(4-6-15)16(21)9-17-10-20-12-18-7-2-8-19(11-18)13-20/h3-6,17H,2,7-13H2,1H3.
What are the key properties of 1-(4-methoxyphenyl)-2-(1,3,5-triazabicyclo[3.3.1]nonan-3-ylmethylamino)ethanone?
1-(4-methoxyphenyl)-2-(1,3,5-triazabicyclo[3.3.1]nonan-3-ylmethylamino)ethanone has a molecular weight of 304.39 g/mol, XLogP of 0.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-2-(1,3,5-triazabicyclo[3.3.1]nonan-3-ylmethylamino)ethanone is sourced from PubChem (CID 126765577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).