4-tert-butyl-N-[3-methyl-1-[4-(methylamino)piperidin-1-yl]-1-oxobutan-2-yl]benzamide;hydrochloride

C22H36ClN3O2 — CID 119563820

IUPAC4-tert-butyl-N-[3-methyl-1-[4-(methylamino)piperidin-1-yl]-1-oxobutan-2-yl]benzamide;hydrochloride
SMILESCNC1CCN(C(=O)C(NC(=O)c2ccc(C(C)(C)C)cc2)C(C)C)CC1.Cl
InChIInChI=1S/C22H35N3O2.ClH/c1-15(2)19(21(27)25-13-11-18(23-6)12-14-25)24-20(26)16-7-9-17(10-8-16)22(3,4)5;/h7-10,15,18-19,23H,11-14H2,1-6H3,(H,24,26);1H
InChIKeyDPFXHUUACMKENI-UHFFFAOYSA-N
MW410.00 g/mol
LogP3.37
Rot. Bonds5

About 4-tert-butyl-N-[3-methyl-1-[4-(methylamino)piperidin-1-yl]-1-oxobutan-2-yl]benzamide;hydrochloride

4-tert-butyl-N-[3-methyl-1-[4-(methylamino)piperidin-1-yl]-1-oxobutan-2-yl]benzamide;hydrochloride (PubChem CID 119563820) has the molecular formula C22H36ClN3O2 and a molecular weight of 410.00 g/mol. Its IUPAC name is 4-tert-butyl-N-[3-methyl-1-[4-(methylamino)piperidin-1-yl]-1-oxobutan-2-yl]benzamide;hydrochloride.

Molecular Properties

Compound Name4-tert-butyl-N-[3-methyl-1-[4-(methylamino)piperidin-1-yl]-1-oxobutan-2-yl]benzamide;hydrochloride
PubChem CID119563820
Molecular FormulaC22H36ClN3O2
Molecular Weight410.00 g/mol
Exact Mass409.25
IUPAC Name4-tert-butyl-N-[3-methyl-1-[4-(methylamino)piperidin-1-yl]-1-oxobutan-2-yl]benzamide;hydrochloride
SMILESCNC1CCN(C(=O)C(NC(=O)c2ccc(C(C)(C)C)cc2)C(C)C)CC1.Cl
InChIInChI=1S/C22H35N3O2.ClH/c1-15(2)19(21(27)25-13-11-18(23-6)12-14-25)24-20(26)16-7-9-17(10-8-16)22(3,4)5;/h7-10,15,18-19,23H,11-14H2,1-6H3,(H,24,26);1H
InChIKeyDPFXHUUACMKENI-UHFFFAOYSA-N
XLogP3.37
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.00
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2R)-1-(azetidin-1-yl)-3-methyl-1-oxobutan-2-yl]-4-tert-butylbenzamide
CID 9115909
4-tert-butyl-N-[3-methyl-1-(4-methylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]benzamide
CID 55437877
N-[1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-methyl-1-oxobutan-2-yl]-4-tert-butylbenzamide
CID 120656553
4-tert-butyl-N-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]benzamide
CID 119418511
4-chloro-N-[3-methyl-1-[4-(methylamino)piperidin-1-yl]-1-oxopentan-2-yl]benzamide;hydrochloride
CID 119559694
methyl 1-[(2R)-2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoyl]-4-hydroxypiperidine-4-carboxylate
CID 97254272
4-fluoro-N-[3-methyl-1-[3-(methylamino)piperidin-1-yl]-1-oxobutan-2-yl]benzamide
CID 119490050
4-tert-butyl-N-[(2S)-1-(cyclopentylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 9208945
N-[1-[4-(cyclopropylmethylamino)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide;hydrochloride
CID 119623179
(4-tert-butylphenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone;hydrochloride
CID 119413934
1-[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]-N-methylpiperidine-4-carboxamide
CID 55520284
4-tert-butyl-N-[(2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 55944109

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[3-methyl-1-[4-(methylamino)piperidin-1-yl]-1-oxobutan-2-yl]benzamide;hydrochloride?
The IUPAC name of 4-tert-butyl-N-[3-methyl-1-[4-(methylamino)piperidin-1-yl]-1-oxobutan-2-yl]benzamide;hydrochloride (CID 119563820) is 4-tert-butyl-N-[3-methyl-1-[4-(methylamino)piperidin-1-yl]-1-oxobutan-2-yl]benzamide;hydrochloride.
What is the SMILES notation for 4-tert-butyl-N-[3-methyl-1-[4-(methylamino)piperidin-1-yl]-1-oxobutan-2-yl]benzamide;hydrochloride?
The canonical SMILES for 4-tert-butyl-N-[3-methyl-1-[4-(methylamino)piperidin-1-yl]-1-oxobutan-2-yl]benzamide;hydrochloride is CNC1CCN(C(=O)C(NC(=O)c2ccc(C(C)(C)C)cc2)C(C)C)CC1.Cl.
What is the InChIKey of 4-tert-butyl-N-[3-methyl-1-[4-(methylamino)piperidin-1-yl]-1-oxobutan-2-yl]benzamide;hydrochloride?
The InChIKey is DPFXHUUACMKENI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O2.ClH/c1-15(2)19(21(27)25-13-11-18(23-6)12-14-25)24-20(26)16-7-9-17(10-8-16)22(3,4)5;/h7-10,15,18-19,23H,11-14H2,1-6H3,(H,24,26);1H.
What are the key properties of 4-tert-butyl-N-[3-methyl-1-[4-(methylamino)piperidin-1-yl]-1-oxobutan-2-yl]benzamide;hydrochloride?
4-tert-butyl-N-[3-methyl-1-[4-(methylamino)piperidin-1-yl]-1-oxobutan-2-yl]benzamide;hydrochloride has a molecular weight of 410.00 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[3-methyl-1-[4-(methylamino)piperidin-1-yl]-1-oxobutan-2-yl]benzamide;hydrochloride is sourced from PubChem (CID 119563820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).