1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(3-propan-2-ylphenoxy)ethanone

C18H26N2O2 — CID 119639193

IUPAC1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(3-propan-2-ylphenoxy)ethanone
SMILESCC(C)c1cccc(OCC(=O)N2CCC3CCC(C2)N3)c1
InChIInChI=1S/C18H26N2O2/c1-13(2)14-4-3-5-17(10-14)22-12-18(21)20-9-8-15-6-7-16(11-20)19-15/h3-5,10,13,15-16,19H,6-9,11-12H2,1-2H3
InChIKeyNVQFHGVOOIBQIQ-UHFFFAOYSA-N
MW302.42 g/mol
LogP2.54
Rot. Bonds4

About 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(3-propan-2-ylphenoxy)ethanone

1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(3-propan-2-ylphenoxy)ethanone (PubChem CID 119639193) has the molecular formula C18H26N2O2 and a molecular weight of 302.42 g/mol. Its IUPAC name is 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(3-propan-2-ylphenoxy)ethanone.

Molecular Properties

Compound Name1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(3-propan-2-ylphenoxy)ethanone
PubChem CID119639193
Molecular FormulaC18H26N2O2
Molecular Weight302.42 g/mol
Exact Mass302.20
IUPAC Name1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(3-propan-2-ylphenoxy)ethanone
SMILESCC(C)c1cccc(OCC(=O)N2CCC3CCC(C2)N3)c1
InChIInChI=1S/C18H26N2O2/c1-13(2)14-4-3-5-17(10-14)22-12-18(21)20-9-8-15-6-7-16(11-20)19-15/h3-5,10,13,15-16,19H,6-9,11-12H2,1-2H3
InChIKeyNVQFHGVOOIBQIQ-UHFFFAOYSA-N
XLogP2.54
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-(3-propan-2-ylphenoxy)ethanone
CID 66262261
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-[3-(trifluoromethyl)phenoxy]ethanone;hydrochloride
CID 119636082
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(3-propan-2-ylphenoxy)ethanone
CID 119664519
N-pentyl-1-[2-(3-propan-2-ylphenoxy)acetyl]piperidine-4-carboxamide
CID 55718257
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(4-propan-2-ylphenyl)butan-1-one
CID 119635935
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(2-ethylphenoxy)ethanone;hydrochloride
CID 119635472
2-(3-chlorophenyl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one;hydrochloride
CID 119638893
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(3-propan-2-ylphenoxy)ethanone;hydrochloride
CID 119634469
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-[3-[(2-methylphenyl)methoxy]phenyl]ethanone
CID 119635291
2-[3-[(1R)-1-aminoethyl]phenoxy]-1-pyrrolidin-1-ylethanone
CID 30118492
2-(1H-indol-3-yl)-1-[4-[2-(3-propan-2-ylphenoxy)acetyl]piperazin-1-yl]ethanone
CID 55810032
1-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-2-(3-methoxyphenoxy)ethanone
CID 155499186

Frequently Asked Questions

What is the IUPAC name of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(3-propan-2-ylphenoxy)ethanone?
The IUPAC name of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(3-propan-2-ylphenoxy)ethanone (CID 119639193) is 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(3-propan-2-ylphenoxy)ethanone.
What is the SMILES notation for 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(3-propan-2-ylphenoxy)ethanone?
The canonical SMILES for 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(3-propan-2-ylphenoxy)ethanone is CC(C)c1cccc(OCC(=O)N2CCC3CCC(C2)N3)c1.
What is the InChIKey of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(3-propan-2-ylphenoxy)ethanone?
The InChIKey is NVQFHGVOOIBQIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2/c1-13(2)14-4-3-5-17(10-14)22-12-18(21)20-9-8-15-6-7-16(11-20)19-15/h3-5,10,13,15-16,19H,6-9,11-12H2,1-2H3.
What are the key properties of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(3-propan-2-ylphenoxy)ethanone?
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(3-propan-2-ylphenoxy)ethanone has a molecular weight of 302.42 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(3-propan-2-ylphenoxy)ethanone is sourced from PubChem (CID 119639193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).