N-[1-(8-azabicyclo[3.2.1]octan-3-ylamino)-3-methyl-1-oxobutan-2-yl]-4-tert-butylbenzamide;hydrochloride

C23H36ClN3O2 — CID 119459362

IUPACN-[1-(8-azabicyclo[3.2.1]octan-3-ylamino)-3-methyl-1-oxobutan-2-yl]-4-tert-butylbenzamide;hydrochloride
SMILESCC(C)C(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)NC1CC2CCC(C1)N2.Cl
InChIInChI=1S/C23H35N3O2.ClH/c1-14(2)20(22(28)25-19-12-17-10-11-18(13-19)24-17)26-21(27)15-6-8-16(9-7-15)23(3,4)5;/h6-9,14,17-20,24H,10-13H2,1-5H3,(H,25,28)(H,26,27);1H
InChIKeyFSEKRPDYJAFPKU-UHFFFAOYSA-N
MW422.01 g/mol
LogP3.56
Rot. Bonds5

About N-[1-(8-azabicyclo[3.2.1]octan-3-ylamino)-3-methyl-1-oxobutan-2-yl]-4-tert-butylbenzamide;hydrochloride

N-[1-(8-azabicyclo[3.2.1]octan-3-ylamino)-3-methyl-1-oxobutan-2-yl]-4-tert-butylbenzamide;hydrochloride (PubChem CID 119459362) has the molecular formula C23H36ClN3O2 and a molecular weight of 422.01 g/mol. Its IUPAC name is N-[1-(8-azabicyclo[3.2.1]octan-3-ylamino)-3-methyl-1-oxobutan-2-yl]-4-tert-butylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-[1-(8-azabicyclo[3.2.1]octan-3-ylamino)-3-methyl-1-oxobutan-2-yl]-4-tert-butylbenzamide;hydrochloride
PubChem CID119459362
Molecular FormulaC23H36ClN3O2
Molecular Weight422.01 g/mol
Exact Mass421.25
IUPAC NameN-[1-(8-azabicyclo[3.2.1]octan-3-ylamino)-3-methyl-1-oxobutan-2-yl]-4-tert-butylbenzamide;hydrochloride
SMILESCC(C)C(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)NC1CC2CCC(C1)N2.Cl
InChIInChI=1S/C23H35N3O2.ClH/c1-14(2)20(22(28)25-19-12-17-10-11-18(13-19)24-17)26-21(27)15-6-8-16(9-7-15)23(3,4)5;/h6-9,14,17-20,24H,10-13H2,1-5H3,(H,25,28)(H,26,27);1H
InChIKeyFSEKRPDYJAFPKU-UHFFFAOYSA-N
XLogP3.56
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.01
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-tert-butyl-N-[(2S)-1-(cyclopentylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 9208945
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CID 2094670
N-[1-(8-azabicyclo[3.2.1]octan-3-ylamino)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 119456473
N-(8-azabicyclo[3.2.1]octan-3-yl)-3-methyl-2-(3-methylbutanoylamino)butanamide;hydrochloride
CID 119459369
N-(8-azabicyclo[3.2.1]octan-3-yl)-3-methyl-2-[(2-phenylacetyl)amino]butanamide;hydrochloride
CID 119455708
4-tert-butyl-N-[3-methyl-1-[4-(methylamino)piperidin-1-yl]-1-oxobutan-2-yl]benzamide;hydrochloride
CID 119563820
N-[1-(8-azabicyclo[3.2.1]octan-3-ylamino)-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
CID 119459240
(2S)-N-(8-azabicyclo[3.2.1]octan-3-yl)-2-[(2-methoxyacetyl)amino]-3-methylbutanamide;hydrochloride
CID 119457328
N-(8-azabicyclo[3.2.1]octan-3-yl)-4-methoxybenzamide;hydrochloride
CID 119456903
4-tert-butyl-N-[(2R)-3-methyl-1-oxo-1-[[(2R)-pentan-2-yl]amino]butan-2-yl]benzamide
CID 30481179
4-tert-butyl-N-[(2S)-1-(3-hydroxypropylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 98001662
N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(4-tert-butylphenyl)sulfanylacetamide
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Frequently Asked Questions

What is the IUPAC name of N-[1-(8-azabicyclo[3.2.1]octan-3-ylamino)-3-methyl-1-oxobutan-2-yl]-4-tert-butylbenzamide;hydrochloride?
The IUPAC name of N-[1-(8-azabicyclo[3.2.1]octan-3-ylamino)-3-methyl-1-oxobutan-2-yl]-4-tert-butylbenzamide;hydrochloride (CID 119459362) is N-[1-(8-azabicyclo[3.2.1]octan-3-ylamino)-3-methyl-1-oxobutan-2-yl]-4-tert-butylbenzamide;hydrochloride.
What is the SMILES notation for N-[1-(8-azabicyclo[3.2.1]octan-3-ylamino)-3-methyl-1-oxobutan-2-yl]-4-tert-butylbenzamide;hydrochloride?
The canonical SMILES for N-[1-(8-azabicyclo[3.2.1]octan-3-ylamino)-3-methyl-1-oxobutan-2-yl]-4-tert-butylbenzamide;hydrochloride is CC(C)C(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)NC1CC2CCC(C1)N2.Cl.
What is the InChIKey of N-[1-(8-azabicyclo[3.2.1]octan-3-ylamino)-3-methyl-1-oxobutan-2-yl]-4-tert-butylbenzamide;hydrochloride?
The InChIKey is FSEKRPDYJAFPKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O2.ClH/c1-14(2)20(22(28)25-19-12-17-10-11-18(13-19)24-17)26-21(27)15-6-8-16(9-7-15)23(3,4)5;/h6-9,14,17-20,24H,10-13H2,1-5H3,(H,25,28)(H,26,27);1H.
What are the key properties of N-[1-(8-azabicyclo[3.2.1]octan-3-ylamino)-3-methyl-1-oxobutan-2-yl]-4-tert-butylbenzamide;hydrochloride?
N-[1-(8-azabicyclo[3.2.1]octan-3-ylamino)-3-methyl-1-oxobutan-2-yl]-4-tert-butylbenzamide;hydrochloride has a molecular weight of 422.01 g/mol, XLogP of 3.56, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(8-azabicyclo[3.2.1]octan-3-ylamino)-3-methyl-1-oxobutan-2-yl]-4-tert-butylbenzamide;hydrochloride is sourced from PubChem (CID 119459362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).