N-[1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide;hydrochloride

C21H32ClN3O4 — CID 119638115

IUPACN-[1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide;hydrochloride
SMILESCOc1cc(OC)cc(C(=O)NC(C(=O)N2CCC3CCC(C2)N3)C(C)C)c1.Cl
InChIInChI=1S/C21H31N3O4.ClH/c1-13(2)19(21(26)24-8-7-15-5-6-16(12-24)22-15)23-20(25)14-9-17(27-3)11-18(10-14)28-4;/h9-11,13,15-16,19,22H,5-8,12H2,1-4H3,(H,23,25);1H
InChIKeyLQYPKCSEBKUPKO-UHFFFAOYSA-N
MW425.96 g/mol
LogP2.23
Rot. Bonds6

About N-[1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide;hydrochloride

N-[1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide;hydrochloride (PubChem CID 119638115) has the molecular formula C21H32ClN3O4 and a molecular weight of 425.96 g/mol. Its IUPAC name is N-[1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide;hydrochloride.

Molecular Properties

Compound NameN-[1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide;hydrochloride
PubChem CID119638115
Molecular FormulaC21H32ClN3O4
Molecular Weight425.96 g/mol
Exact Mass425.21
IUPAC NameN-[1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide;hydrochloride
SMILESCOc1cc(OC)cc(C(=O)NC(C(=O)N2CCC3CCC(C2)N3)C(C)C)c1.Cl
InChIInChI=1S/C21H31N3O4.ClH/c1-13(2)19(21(26)24-8-7-15-5-6-16(12-24)22-15)23-20(25)14-9-17(27-3)11-18(10-14)28-4;/h9-11,13,15-16,19,22H,5-8,12H2,1-4H3,(H,23,25);1H
InChIKeyLQYPKCSEBKUPKO-UHFFFAOYSA-N
XLogP2.23
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.96
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3,5-dimethoxy-N-[(2S)-3-methyl-1-[(3R)-3-methylpiperidin-1-yl]-1-oxobutan-2-yl]benzamide
CID 33235124
N-[1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 119636248
N-[1-(4-aminopiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 119375717
(3S)-1-[2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoyl]piperidine-3-carboxylic acid
CID 119173519
N-[(2S)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methyl-1-oxobutan-2-yl]-2-methoxyacetamide
CID 119637146
4-chloro-N-[1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methyl-1-oxopentan-2-yl]benzamide
CID 119634860
1-benzyl-3-[1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methyl-1-oxobutan-2-yl]urea;hydrochloride
CID 119637387
N-[1-[4-(4-acetylphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 4787046
N-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide;hydrochloride
CID 119416007
N-[1-[4-(cyclopropylmethylamino)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide;hydrochloride
CID 119623179
3,5-dimethoxy-N-[(2S)-3-methyl-1-oxo-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butan-2-yl]benzamide
CID 41268130
3,5-dimethoxy-N-[3-methyl-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxobutan-2-yl]benzamide
CID 4875091

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]-3,5-dimethoxybenzamide;hydrochloride?
The IUPAC name of N-[1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide;hydrochloride (CID 119638115) is N-[1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide;hydrochloride.
What is the SMILES notation for N-[1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide;hydrochloride?
The canonical SMILES for N-[1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide;hydrochloride is COc1cc(OC)cc(C(=O)NC(C(=O)N2CCC3CCC(C2)N3)C(C)C)c1.Cl.
What is the InChIKey of N-[1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide;hydrochloride?
The InChIKey is LQYPKCSEBKUPKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O4.ClH/c1-13(2)19(21(26)24-8-7-15-5-6-16(12-24)22-15)23-20(25)14-9-17(27-3)11-18(10-14)28-4;/h9-11,13,15-16,19,22H,5-8,12H2,1-4H3,(H,23,25);1H.
What are the key properties of N-[1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide;hydrochloride?
N-[1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide;hydrochloride has a molecular weight of 425.96 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 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]-3,5-dimethoxybenzamide;hydrochloride is sourced from PubChem (CID 119638115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).