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

C21H27Cl2N3O2 — CID 119635311

IUPAC3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-(3-methoxyanilino)phenyl]methanone;dihydrochloride
SMILESCOc1cccc(Nc2ccccc2C(=O)N2CCC3CCC(C2)N3)c1.Cl.Cl
InChIInChI=1S/C21H25N3O2.2ClH/c1-26-18-6-4-5-16(13-18)23-20-8-3-2-7-19(20)21(25)24-12-11-15-9-10-17(14-24)22-15;;/h2-8,13,15,17,22-23H,9-12,14H2,1H3;2*1H
InChIKeyLALXMVRBQJLCBG-UHFFFAOYSA-N
MW424.37 g/mol
LogP4.25
Rot. Bonds4

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

3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-(3-methoxyanilino)phenyl]methanone;dihydrochloride (PubChem CID 119635311) has the molecular formula C21H27Cl2N3O2 and a molecular weight of 424.37 g/mol. Its IUPAC name is 3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-(3-methoxyanilino)phenyl]methanone;dihydrochloride.

Molecular Properties

Compound Name3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-(3-methoxyanilino)phenyl]methanone;dihydrochloride
PubChem CID119635311
Molecular FormulaC21H27Cl2N3O2
Molecular Weight424.37 g/mol
Exact Mass423.15
IUPAC Name3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-(3-methoxyanilino)phenyl]methanone;dihydrochloride
SMILESCOc1cccc(Nc2ccccc2C(=O)N2CCC3CCC(C2)N3)c1.Cl.Cl
InChIInChI=1S/C21H25N3O2.2ClH/c1-26-18-6-4-5-16(13-18)23-20-8-3-2-7-19(20)21(25)24-12-11-15-9-10-17(14-24)22-15;;/h2-8,13,15,17,22-23H,9-12,14H2,1H3;2*1H
InChIKeyLALXMVRBQJLCBG-UHFFFAOYSA-N
XLogP4.25
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.37
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-(3-methoxyanilino)phenyl]methanone;dihydrochloride with MolForge

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Related Compounds

3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-(4-methoxyanilino)phenyl]methanone
CID 119635753
(2-anilinophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 119635435
[2-(3-methoxyanilino)phenyl]-(3-methylpiperazin-1-yl)methanone
CID 119576643
(3-aminopiperidin-1-yl)-[2-(3-methoxyanilino)phenyl]methanone
CID 119377562
(2-bromo-5-methoxyphenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 81482586
N-(2-aminoethyl)-1-[2-(3-methoxyanilino)benzoyl]piperidine-3-carboxamide;dihydrochloride
CID 119479592
1-[2-(3-methoxyanilino)benzoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119257609
(3R)-1-[2-(4-methoxyanilino)benzoyl]pyrrolidine-3-carboxylic acid
CID 124688795
2-(3-methoxyanilino)-N-pyrrolidin-3-ylbenzamide
CID 119449915
3,9-diazabicyclo[4.2.1]nonan-3-yl(naphthalen-1-yl)methanone;hydrochloride
CID 119636847
2-(3-methoxyanilino)benzoate
CID 6943552
(4-bromo-2-methoxyphenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
CID 119637081

Frequently Asked Questions

What is the IUPAC name of 3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-(3-methoxyanilino)phenyl]methanone;dihydrochloride?
The IUPAC name of 3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-(3-methoxyanilino)phenyl]methanone;dihydrochloride (CID 119635311) is 3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-(3-methoxyanilino)phenyl]methanone;dihydrochloride.
What is the SMILES notation for 3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-(3-methoxyanilino)phenyl]methanone;dihydrochloride?
The canonical SMILES for 3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-(3-methoxyanilino)phenyl]methanone;dihydrochloride is COc1cccc(Nc2ccccc2C(=O)N2CCC3CCC(C2)N3)c1.Cl.Cl.
What is the InChIKey of 3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-(3-methoxyanilino)phenyl]methanone;dihydrochloride?
The InChIKey is LALXMVRBQJLCBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2.2ClH/c1-26-18-6-4-5-16(13-18)23-20-8-3-2-7-19(20)21(25)24-12-11-15-9-10-17(14-24)22-15;;/h2-8,13,15,17,22-23H,9-12,14H2,1H3;2*1H.
What are the key properties of 3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-(3-methoxyanilino)phenyl]methanone;dihydrochloride?
3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-(3-methoxyanilino)phenyl]methanone;dihydrochloride has a molecular weight of 424.37 g/mol, XLogP of 4.25, 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-(3-methoxyanilino)phenyl]methanone;dihydrochloride is sourced from PubChem (CID 119635311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).