3-N-[1-[3,3-dimethyl-4-(4-methylphenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzene-1,3-dicarboxamide

C27H35N3O3 — CID 163450914

IUPAC3-N-[1-[3,3-dimethyl-4-(4-methylphenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzene-1,3-dicarboxamide
SMILESCc1ccc(C2CCN(C(=O)C(NC(=O)c3cccc(C(N)=O)c3)C(C)C)CC2(C)C)cc1
InChIInChI=1S/C27H35N3O3/c1-17(2)23(29-25(32)21-8-6-7-20(15-21)24(28)31)26(33)30-14-13-22(27(4,5)16-30)19-11-9-18(3)10-12-19/h6-12,15,17,22-23H,13-14,16H2,1-5H3,(H2,28,31)(H,29,32)
InChIKeyBGNCRUSTDRMOFK-UHFFFAOYSA-N
MW449.60 g/mol
LogP3.89
Rot. Bonds6

About 3-N-[1-[3,3-dimethyl-4-(4-methylphenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzene-1,3-dicarboxamide

3-N-[1-[3,3-dimethyl-4-(4-methylphenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzene-1,3-dicarboxamide (PubChem CID 163450914) has the molecular formula C27H35N3O3 and a molecular weight of 449.60 g/mol. Its IUPAC name is 3-N-[1-[3,3-dimethyl-4-(4-methylphenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name3-N-[1-[3,3-dimethyl-4-(4-methylphenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzene-1,3-dicarboxamide
PubChem CID163450914
Molecular FormulaC27H35N3O3
Molecular Weight449.60 g/mol
Exact Mass449.27
IUPAC Name3-N-[1-[3,3-dimethyl-4-(4-methylphenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzene-1,3-dicarboxamide
SMILESCc1ccc(C2CCN(C(=O)C(NC(=O)c3cccc(C(N)=O)c3)C(C)C)CC2(C)C)cc1
InChIInChI=1S/C27H35N3O3/c1-17(2)23(29-25(32)21-8-6-7-20(15-21)24(28)31)26(33)30-14-13-22(27(4,5)16-30)19-11-9-18(3)10-12-19/h6-12,15,17,22-23H,13-14,16H2,1-5H3,(H2,28,31)(H,29,32)
InChIKeyBGNCRUSTDRMOFK-UHFFFAOYSA-N
XLogP3.89
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[amino-[3-[[3-methyl-1-[4-(4-methylphenyl)piperidin-1-yl]-1-oxobutan-2-yl]carbamoyl]phenyl]methylidene]-hydrazinylazanium
CID 163915038
2-[[3-[[1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]phenyl]carbamoylamino]acetic acid
CID 77408622
1-cyclopentylidene-3-[(2R)-1-[3,3-dimethyl-4-(4-methylphenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]urea
CID 163862166
N-[(2R)-1-[4-(4-fluorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 163752505
ethyl 3-[[(2R)-1-[3,3-dimethyl-4-(4-methylphenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]propanoate
CID 163795191
N-[(2R)-1-[3,3-dimethyl-4-(4-methylphenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(1-methylimidazol-4-yl)acetamide
CID 163897166
(E)-N-[(2R)-1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-oxo-4-phenylbut-2-enamide
CID 88588545
1-[3,3-dimethyl-4-(4-methylphenyl)piperidin-1-yl]-2-[[5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-yl]amino]-3-methylbutan-1-one
CID 163615030
N-[1-[3-(aminomethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide;hydrochloride
CID 119483760
N-[1-(azepan-1-yl)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 51147508
N-[1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide;hydrochloride
CID 120820317
N-[(2S)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 31611312

Frequently Asked Questions

What is the IUPAC name of 3-N-[1-[3,3-dimethyl-4-(4-methylphenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzene-1,3-dicarboxamide?
The IUPAC name of 3-N-[1-[3,3-dimethyl-4-(4-methylphenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzene-1,3-dicarboxamide (CID 163450914) is 3-N-[1-[3,3-dimethyl-4-(4-methylphenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzene-1,3-dicarboxamide.
What is the SMILES notation for 3-N-[1-[3,3-dimethyl-4-(4-methylphenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzene-1,3-dicarboxamide?
The canonical SMILES for 3-N-[1-[3,3-dimethyl-4-(4-methylphenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzene-1,3-dicarboxamide is Cc1ccc(C2CCN(C(=O)C(NC(=O)c3cccc(C(N)=O)c3)C(C)C)CC2(C)C)cc1.
What is the InChIKey of 3-N-[1-[3,3-dimethyl-4-(4-methylphenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzene-1,3-dicarboxamide?
The InChIKey is BGNCRUSTDRMOFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O3/c1-17(2)23(29-25(32)21-8-6-7-20(15-21)24(28)31)26(33)30-14-13-22(27(4,5)16-30)19-11-9-18(3)10-12-19/h6-12,15,17,22-23H,13-14,16H2,1-5H3,(H2,28,31)(H,29,32).
What are the key properties of 3-N-[1-[3,3-dimethyl-4-(4-methylphenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzene-1,3-dicarboxamide?
3-N-[1-[3,3-dimethyl-4-(4-methylphenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzene-1,3-dicarboxamide has a molecular weight of 449.60 g/mol, XLogP of 3.89, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[1-[3,3-dimethyl-4-(4-methylphenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 163450914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).