methyl 1-[3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]piperidine-4-carboxylate

C20H28N2O4 — CID 78779880

IUPACmethyl 1-[3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)C(NC(=O)c2ccccc2C)C(C)C)CC1
InChIInChI=1S/C20H28N2O4/c1-13(2)17(21-18(23)16-8-6-5-7-14(16)3)19(24)22-11-9-15(10-12-22)20(25)26-4/h5-8,13,15,17H,9-12H2,1-4H3,(H,21,23)
InChIKeyJMTBGWZOHFJVKD-UHFFFAOYSA-N
MW360.45 g/mol
LogP2.16
Rot. Bonds5

About methyl 1-[3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]piperidine-4-carboxylate

methyl 1-[3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]piperidine-4-carboxylate (PubChem CID 78779880) has the molecular formula C20H28N2O4 and a molecular weight of 360.45 g/mol. Its IUPAC name is methyl 1-[3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]piperidine-4-carboxylate
PubChem CID78779880
Molecular FormulaC20H28N2O4
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC Namemethyl 1-[3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)C(NC(=O)c2ccccc2C)C(C)C)CC1
InChIInChI=1S/C20H28N2O4/c1-13(2)17(21-18(23)16-8-6-5-7-14(16)3)19(24)22-11-9-15(10-12-22)20(25)26-4/h5-8,13,15,17H,9-12H2,1-4H3,(H,21,23)
InChIKeyJMTBGWZOHFJVKD-UHFFFAOYSA-N
XLogP2.16
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-[3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]piperidine-4-carboxylate
CID 78780374
ethyl 1-[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]piperidine-4-carboxylate
CID 85498372
N-[1-(4-benzylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 46523708
N-[1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide;hydrochloride
CID 120820317
2-methyl-N-[3-methyl-1-[3-(methylamino)piperidin-1-yl]-1-oxobutan-2-yl]benzamide
CID 119489416
methyl 2-(4-chlorophenyl)-2-[4-[3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]piperazin-1-yl]acetate
CID 43063832
2-methyl-N-[3-methyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-1-oxobutan-2-yl]benzamide
CID 55886476
N-[(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 9041454
N-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide;hydrochloride
CID 119415508
2-chloro-N-[(2S)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 25474499
2-chloro-N-[3-methyl-1-[4-(methylaminomethyl)piperidin-1-yl]-1-oxobutan-2-yl]benzamide
CID 119544388
N-[(2R)-1-[4-(4-fluorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 163752505

Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]piperidine-4-carboxylate (CID 78779880) is methyl 1-[3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)C(NC(=O)c2ccccc2C)C(C)C)CC1.
What is the InChIKey of methyl 1-[3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]piperidine-4-carboxylate?
The InChIKey is JMTBGWZOHFJVKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O4/c1-13(2)17(21-18(23)16-8-6-5-7-14(16)3)19(24)22-11-9-15(10-12-22)20(25)26-4/h5-8,13,15,17H,9-12H2,1-4H3,(H,21,23).
What are the key properties of methyl 1-[3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]piperidine-4-carboxylate?
methyl 1-[3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]piperidine-4-carboxylate has a molecular weight of 360.45 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]piperidine-4-carboxylate is sourced from PubChem (CID 78779880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).