[5-chloro-2-(methylamino)phenyl]-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone

C16H22ClN3O — CID 79165874

IUPAC[5-chloro-2-(methylamino)phenyl]-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
SMILESCNc1ccc(Cl)cc1C(=O)N1CCC2CCC(C1)N2C
InChIInChI=1S/C16H22ClN3O/c1-18-15-6-3-11(17)9-14(15)16(21)20-8-7-12-4-5-13(10-20)19(12)2/h3,6,9,12-13,18H,4-5,7-8,10H2,1-2H3
InChIKeyJILOHWWYMQMOGM-UHFFFAOYSA-N
MW307.82 g/mol
LogP2.69
Rot. Bonds2

About [5-chloro-2-(methylamino)phenyl]-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone

[5-chloro-2-(methylamino)phenyl]-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone (PubChem CID 79165874) has the molecular formula C16H22ClN3O and a molecular weight of 307.82 g/mol. Its IUPAC name is [5-chloro-2-(methylamino)phenyl]-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone.

Molecular Properties

Compound Name[5-chloro-2-(methylamino)phenyl]-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
PubChem CID79165874
Molecular FormulaC16H22ClN3O
Molecular Weight307.82 g/mol
Exact Mass307.15
IUPAC Name[5-chloro-2-(methylamino)phenyl]-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
SMILESCNc1ccc(Cl)cc1C(=O)N1CCC2CCC(C1)N2C
InChIInChI=1S/C16H22ClN3O/c1-18-15-6-3-11(17)9-14(15)16(21)20-8-7-12-4-5-13(10-20)19(12)2/h3,6,9,12-13,18H,4-5,7-8,10H2,1-2H3
InChIKeyJILOHWWYMQMOGM-UHFFFAOYSA-N
XLogP2.69
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.82
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [5-chloro-2-(methylamino)phenyl]-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone with MolForge

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Related Compounds

1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-[5-chloro-2-(methylamino)phenyl]methanone
CID 63154830
[5-chloro-2-(methylamino)phenyl]-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone
CID 134700123
azocan-1-yl-[5-chloro-2-(methylamino)phenyl]methanone
CID 62173337
[5-chloro-2-(methylamino)phenyl]-(2,6-dimethylmorpholin-4-yl)methanone
CID 62172046
[5-chloro-2-(methylamino)phenyl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 104960487
[5-chloro-2-(methylamino)phenyl]-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 63769496
[5-chloro-2-(methylamino)phenyl]-(4-propylpiperazin-1-yl)methanone
CID 62171773
(2-fluoro-4-methylphenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 79810538
4-[5-chloro-2-(methylamino)benzoyl]morpholine-2-carbonitrile
CID 79676191
(2,4-diaminophenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 79174847
(2,5-dibromophenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 114372546
(2,5-dichlorophenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone;hydrochloride
CID 119413676

Frequently Asked Questions

What is the IUPAC name of [5-chloro-2-(methylamino)phenyl]-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone?
The IUPAC name of [5-chloro-2-(methylamino)phenyl]-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone (CID 79165874) is [5-chloro-2-(methylamino)phenyl]-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone.
What is the SMILES notation for [5-chloro-2-(methylamino)phenyl]-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone?
The canonical SMILES for [5-chloro-2-(methylamino)phenyl]-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone is CNc1ccc(Cl)cc1C(=O)N1CCC2CCC(C1)N2C.
What is the InChIKey of [5-chloro-2-(methylamino)phenyl]-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone?
The InChIKey is JILOHWWYMQMOGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O/c1-18-15-6-3-11(17)9-14(15)16(21)20-8-7-12-4-5-13(10-20)19(12)2/h3,6,9,12-13,18H,4-5,7-8,10H2,1-2H3.
What are the key properties of [5-chloro-2-(methylamino)phenyl]-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone?
[5-chloro-2-(methylamino)phenyl]-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone has a molecular weight of 307.82 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-2-(methylamino)phenyl]-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone is sourced from PubChem (CID 79165874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).