3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-(4-methoxyanilino)phenyl]methanone

C21H25N3O2 — CID 119635753

IUPAC3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-(4-methoxyanilino)phenyl]methanone
SMILESCOc1ccc(Nc2ccccc2C(=O)N2CCC3CCC(C2)N3)cc1
InChIInChI=1S/C21H25N3O2/c1-26-18-10-8-15(9-11-18)23-20-5-3-2-4-19(20)21(25)24-13-12-16-6-7-17(14-24)22-16/h2-5,8-11,16-17,22-23H,6-7,12-14H2,1H3
InChIKeyGGSSKJRHWNRDKK-UHFFFAOYSA-N
MW351.45 g/mol
LogP3.41
Rot. Bonds4

About 3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-(4-methoxyanilino)phenyl]methanone

3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-(4-methoxyanilino)phenyl]methanone (PubChem CID 119635753) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is 3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-(4-methoxyanilino)phenyl]methanone.

Molecular Properties

Compound Name3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-(4-methoxyanilino)phenyl]methanone
PubChem CID119635753
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Name3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-(4-methoxyanilino)phenyl]methanone
SMILESCOc1ccc(Nc2ccccc2C(=O)N2CCC3CCC(C2)N3)cc1
InChIInChI=1S/C21H25N3O2/c1-26-18-10-8-15(9-11-18)23-20-5-3-2-4-19(20)21(25)24-13-12-16-6-7-17(14-24)22-16/h2-5,8-11,16-17,22-23H,6-7,12-14H2,1H3
InChIKeyGGSSKJRHWNRDKK-UHFFFAOYSA-N
XLogP3.41
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-(3-methoxyanilino)phenyl]methanone;dihydrochloride
CID 119635311
(2-anilinophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 119635435
(3R)-1-[2-(4-methoxyanilino)benzoyl]pyrrolidine-3-carboxylic acid
CID 124688795
[4-(1-aminoethyl)piperidin-1-yl]-[2-(4-methoxyanilino)phenyl]methanone;hydrochloride
CID 119517512
(4-fluorophenyl)-[4-[2-(4-methoxyanilino)benzoyl]piperazin-1-yl]methanone
CID 46472653
(2-bromo-5-methoxyphenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 81482586
3,9-diazabicyclo[4.2.1]nonan-3-yl-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methanone
CID 119638007
3,9-diazabicyclo[4.2.1]nonan-3-yl-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methanone
CID 119636197
[2-(3-methoxyanilino)phenyl]-(3-methylpiperazin-1-yl)methanone
CID 119576643
2-(4-methoxyanilino)-N-[1-(2-methylpropanoyl)piperidin-4-yl]benzamide
CID 55718269
3,9-diazabicyclo[4.2.1]nonan-3-yl(naphthalen-1-yl)methanone;hydrochloride
CID 119636847
(2,2-dimethylmorpholin-4-yl)-[2-(4-methoxyanilino)phenyl]methanone
CID 86991464

Frequently Asked Questions

What is the IUPAC name of 3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-(4-methoxyanilino)phenyl]methanone?
The IUPAC name of 3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-(4-methoxyanilino)phenyl]methanone (CID 119635753) is 3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-(4-methoxyanilino)phenyl]methanone.
What is the SMILES notation for 3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-(4-methoxyanilino)phenyl]methanone?
The canonical SMILES for 3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-(4-methoxyanilino)phenyl]methanone is COc1ccc(Nc2ccccc2C(=O)N2CCC3CCC(C2)N3)cc1.
What is the InChIKey of 3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-(4-methoxyanilino)phenyl]methanone?
The InChIKey is GGSSKJRHWNRDKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2/c1-26-18-10-8-15(9-11-18)23-20-5-3-2-4-19(20)21(25)24-13-12-16-6-7-17(14-24)22-16/h2-5,8-11,16-17,22-23H,6-7,12-14H2,1H3.
What are the key properties of 3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-(4-methoxyanilino)phenyl]methanone?
3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-(4-methoxyanilino)phenyl]methanone has a molecular weight of 351.45 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-(4-methoxyanilino)phenyl]methanone is sourced from PubChem (CID 119635753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).