(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-[2-methyl-3-(3-methylbutan-2-ylamino)phenyl]methanone

C21H33N3O — CID 102558860

IUPAC(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-[2-methyl-3-(3-methylbutan-2-ylamino)phenyl]methanone
SMILESCc1c(NC(C)C(C)C)cccc1C(=O)N1CCC2CCC(C1)N2C
InChIInChI=1S/C21H33N3O/c1-14(2)16(4)22-20-8-6-7-19(15(20)3)21(25)24-12-11-17-9-10-18(13-24)23(17)5/h6-8,14,16-18,22H,9-13H2,1-5H3
InChIKeyQIMIVHJFEUPXIA-UHFFFAOYSA-N
MW343.52 g/mol
LogP3.76
Rot. Bonds4

About (9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-[2-methyl-3-(3-methylbutan-2-ylamino)phenyl]methanone

(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-[2-methyl-3-(3-methylbutan-2-ylamino)phenyl]methanone (PubChem CID 102558860) has the molecular formula C21H33N3O and a molecular weight of 343.52 g/mol. Its IUPAC name is (9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-[2-methyl-3-(3-methylbutan-2-ylamino)phenyl]methanone.

Molecular Properties

Compound Name(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-[2-methyl-3-(3-methylbutan-2-ylamino)phenyl]methanone
PubChem CID102558860
Molecular FormulaC21H33N3O
Molecular Weight343.52 g/mol
Exact Mass343.26
IUPAC Name(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-[2-methyl-3-(3-methylbutan-2-ylamino)phenyl]methanone
SMILESCc1c(NC(C)C(C)C)cccc1C(=O)N1CCC2CCC(C1)N2C
InChIInChI=1S/C21H33N3O/c1-14(2)16(4)22-20-8-6-7-19(15(20)3)21(25)24-12-11-17-9-10-18(13-24)23(17)5/h6-8,14,16-18,22H,9-13H2,1-5H3
InChIKeyQIMIVHJFEUPXIA-UHFFFAOYSA-N
XLogP3.76
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.52
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-[2-methyl-3-(3-methylbutan-2-ylamino)phenyl]methanone with MolForge

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Related Compounds

(3S)-1-[2-methyl-3-[[(2R)-3-methylbutan-2-yl]amino]benzoyl]piperidine-3-carboxamide
CID 96565843
[2-methyl-3-[[(2S)-3-methylbutan-2-yl]amino]phenyl]-[(3R)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methanone
CID 100629382
(2-hydrazinyl-3-pyridinyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 79170497
(3-methylpyrrolidin-1-yl)-[2-(propan-2-ylamino)phenyl]methanone
CID 63108073
(2-fluoro-4-methylphenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 79810538
[5-chloro-2-(methylamino)phenyl]-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 79165874
9-methyl-N-propan-2-yl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
CID 115667395
(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
(3-amino-5-bromo-2-methylphenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 107872912
(4-hydrazinyl-6-methyl-3-pyridinyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 81249245
(6-fluoro-2-pyridinyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 113323648

Frequently Asked Questions

What is the IUPAC name of (9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-[2-methyl-3-(3-methylbutan-2-ylamino)phenyl]methanone?
The IUPAC name of (9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-[2-methyl-3-(3-methylbutan-2-ylamino)phenyl]methanone (CID 102558860) is (9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-[2-methyl-3-(3-methylbutan-2-ylamino)phenyl]methanone.
What is the SMILES notation for (9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-[2-methyl-3-(3-methylbutan-2-ylamino)phenyl]methanone?
The canonical SMILES for (9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-[2-methyl-3-(3-methylbutan-2-ylamino)phenyl]methanone is Cc1c(NC(C)C(C)C)cccc1C(=O)N1CCC2CCC(C1)N2C.
What is the InChIKey of (9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-[2-methyl-3-(3-methylbutan-2-ylamino)phenyl]methanone?
The InChIKey is QIMIVHJFEUPXIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O/c1-14(2)16(4)22-20-8-6-7-19(15(20)3)21(25)24-12-11-17-9-10-18(13-24)23(17)5/h6-8,14,16-18,22H,9-13H2,1-5H3.
What are the key properties of (9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-[2-methyl-3-(3-methylbutan-2-ylamino)phenyl]methanone?
(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-[2-methyl-3-(3-methylbutan-2-ylamino)phenyl]methanone has a molecular weight of 343.52 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-[2-methyl-3-(3-methylbutan-2-ylamino)phenyl]methanone is sourced from PubChem (CID 102558860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).