N-[1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide

C20H29N3O2 — CID 119636248

IUPACN-[1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(C(=O)N2CCC3CCC(C2)N3)C(C)C)cc1
InChIInChI=1S/C20H29N3O2/c1-13(2)18(22-19(24)15-6-4-14(3)5-7-15)20(25)23-11-10-16-8-9-17(12-23)21-16/h4-7,13,16-18,21H,8-12H2,1-3H3,(H,22,24)
InChIKeyZVNKUXCJYXVQSU-UHFFFAOYSA-N
MW343.47 g/mol
LogP2.10
Rot. Bonds4

About N-[1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide

N-[1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide (PubChem CID 119636248) has the molecular formula C20H29N3O2 and a molecular weight of 343.47 g/mol. Its IUPAC name is N-[1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
PubChem CID119636248
Molecular FormulaC20H29N3O2
Molecular Weight343.47 g/mol
Exact Mass343.23
IUPAC NameN-[1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(C(=O)N2CCC3CCC(C2)N3)C(C)C)cc1
InChIInChI=1S/C20H29N3O2/c1-13(2)18(22-19(24)15-6-4-14(3)5-7-15)20(25)23-11-10-16-8-9-17(12-23)21-16/h4-7,13,16-18,21H,8-12H2,1-3H3,(H,22,24)
InChIKeyZVNKUXCJYXVQSU-UHFFFAOYSA-N
XLogP2.10
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-N-[1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methyl-1-oxopentan-2-yl]benzamide
CID 119634860
N-[1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide;hydrochloride
CID 119638115
4-methyl-N-[3-methyl-1-[4-(2-methylpropanoyl)piperazin-1-yl]-1-oxobutan-2-yl]benzamide
CID 18159891
N-[1-[4-(ethylaminomethyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide;hydrochloride
CID 119645429
4-[3-methyl-2-[(4-methylbenzoyl)amino]butanoyl]morpholine-2-carboxylic acid
CID 119239108
N-[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxo-1-phenylpropyl]-4-methylbenzamide;hydrochloride
CID 119638842
1-benzyl-3-[1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methyl-1-oxobutan-2-yl]urea;hydrochloride
CID 119637387
N-[(2S)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methyl-1-oxobutan-2-yl]-2-methoxyacetamide
CID 119637146
N-[1-[4-(4-chlorobenzoyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 55551043
N-[1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-1-oxo-3-phenylpropan-2-yl]benzamide
CID 119635458
4-fluoro-N-[3-methyl-1-[3-(methylamino)piperidin-1-yl]-1-oxobutan-2-yl]benzamide
CID 119490050
1-[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]-N-methylpiperidine-4-carboxamide
CID 55520284

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide?
The IUPAC name of N-[1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide (CID 119636248) is N-[1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide.
What is the SMILES notation for N-[1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide?
The canonical SMILES for N-[1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide is Cc1ccc(C(=O)NC(C(=O)N2CCC3CCC(C2)N3)C(C)C)cc1.
What is the InChIKey of N-[1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide?
The InChIKey is ZVNKUXCJYXVQSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O2/c1-13(2)18(22-19(24)15-6-4-14(3)5-7-15)20(25)23-11-10-16-8-9-17(12-23)21-16/h4-7,13,16-18,21H,8-12H2,1-3H3,(H,22,24).
What are the key properties of N-[1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide?
N-[1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide has a molecular weight of 343.47 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide is sourced from PubChem (CID 119636248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).