4-chloro-N-[1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methyl-1-oxopentan-2-yl]benzamide

C20H28ClN3O2 — CID 119634860

IUPAC4-chloro-N-[1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methyl-1-oxopentan-2-yl]benzamide
SMILESCCC(C)C(NC(=O)c1ccc(Cl)cc1)C(=O)N1CCC2CCC(C1)N2
InChIInChI=1S/C20H28ClN3O2/c1-3-13(2)18(23-19(25)14-4-6-15(21)7-5-14)20(26)24-11-10-16-8-9-17(12-24)22-16/h4-7,13,16-18,22H,3,8-12H2,1-2H3,(H,23,25)
InChIKeySSYXATFDCOOCSB-UHFFFAOYSA-N
MW377.92 g/mol
LogP2.84
Rot. Bonds5

About 4-chloro-N-[1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methyl-1-oxopentan-2-yl]benzamide

4-chloro-N-[1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methyl-1-oxopentan-2-yl]benzamide (PubChem CID 119634860) has the molecular formula C20H28ClN3O2 and a molecular weight of 377.92 g/mol. Its IUPAC name is 4-chloro-N-[1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methyl-1-oxopentan-2-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methyl-1-oxopentan-2-yl]benzamide
PubChem CID119634860
Molecular FormulaC20H28ClN3O2
Molecular Weight377.92 g/mol
Exact Mass377.19
IUPAC Name4-chloro-N-[1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methyl-1-oxopentan-2-yl]benzamide
SMILESCCC(C)C(NC(=O)c1ccc(Cl)cc1)C(=O)N1CCC2CCC(C1)N2
InChIInChI=1S/C20H28ClN3O2/c1-3-13(2)18(23-19(25)14-4-6-15(21)7-5-14)20(26)24-11-10-16-8-9-17(12-24)22-16/h4-7,13,16-18,22H,3,8-12H2,1-2H3,(H,23,25)
InChIKeySSYXATFDCOOCSB-UHFFFAOYSA-N
XLogP2.84
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.92
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-[(3R)-3-aminopyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]-4-chlorobenzamide;hydrochloride
CID 119409193
N-[1-(4-aminopiperidin-1-yl)-3-methyl-1-oxopentan-2-yl]-4-chlorobenzamide
CID 119372812
4-chloro-N-[3-methyl-1-[4-(methylamino)piperidin-1-yl]-1-oxopentan-2-yl]benzamide;hydrochloride
CID 119559694
N-[1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 119636248
4-chloro-N-[1-(4-ethylpiperazin-1-yl)-3-methyl-1-oxopentan-2-yl]benzamide
CID 112760065
4-chloro-N-[3-methyl-1-[4-(methylaminomethyl)piperidin-1-yl]-1-oxopentan-2-yl]benzamide;hydrochloride
CID 119542592
4-chloro-N-[3-methyl-1-[3-(methylamino)piperidin-1-yl]-1-oxopentan-2-yl]benzamide;hydrochloride
CID 119487477
4-chloro-N-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxopentan-2-yl]benzamide;hydrochloride
CID 119414074
4-chloro-N-[1-[4-(4-methoxybenzoyl)piperidin-1-yl]-3-methyl-1-oxopentan-2-yl]benzamide
CID 55502633
N-[(2R,3R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxopentan-2-yl]-3-methylbutanamide
CID 71457362
4-chloro-N-[3-methyl-1-[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]-1-oxopentan-2-yl]benzamide
CID 60529436
4-chloro-N-[1-[4-(2-hydroxybenzoyl)piperazin-1-yl]-3-methyl-1-oxopentan-2-yl]benzamide
CID 55851363

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methyl-1-oxopentan-2-yl]benzamide?
The IUPAC name of 4-chloro-N-[1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methyl-1-oxopentan-2-yl]benzamide (CID 119634860) is 4-chloro-N-[1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methyl-1-oxopentan-2-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methyl-1-oxopentan-2-yl]benzamide?
The canonical SMILES for 4-chloro-N-[1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methyl-1-oxopentan-2-yl]benzamide is CCC(C)C(NC(=O)c1ccc(Cl)cc1)C(=O)N1CCC2CCC(C1)N2.
What is the InChIKey of 4-chloro-N-[1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methyl-1-oxopentan-2-yl]benzamide?
The InChIKey is SSYXATFDCOOCSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClN3O2/c1-3-13(2)18(23-19(25)14-4-6-15(21)7-5-14)20(26)24-11-10-16-8-9-17(12-24)22-16/h4-7,13,16-18,22H,3,8-12H2,1-2H3,(H,23,25).
What are the key properties of 4-chloro-N-[1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methyl-1-oxopentan-2-yl]benzamide?
4-chloro-N-[1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methyl-1-oxopentan-2-yl]benzamide has a molecular weight of 377.92 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methyl-1-oxopentan-2-yl]benzamide is sourced from PubChem (CID 119634860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).