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

C21H30N2O4 — CID 78780374

IUPACethyl 1-[3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C(NC(=O)c2ccccc2C)C(C)C)CC1
InChIInChI=1S/C21H30N2O4/c1-5-27-21(26)16-10-12-23(13-11-16)20(25)18(14(2)3)22-19(24)17-9-7-6-8-15(17)4/h6-9,14,16,18H,5,10-13H2,1-4H3,(H,22,24)
InChIKeyGLHAZSHOFKJXQP-UHFFFAOYSA-N
MW374.48 g/mol
LogP2.55
Rot. Bonds6

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

ethyl 1-[3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]piperidine-4-carboxylate (PubChem CID 78780374) has the molecular formula C21H30N2O4 and a molecular weight of 374.48 g/mol. Its IUPAC name is ethyl 1-[3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]piperidine-4-carboxylate
PubChem CID78780374
Molecular FormulaC21H30N2O4
Molecular Weight374.48 g/mol
Exact Mass374.22
IUPAC Nameethyl 1-[3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C(NC(=O)c2ccccc2C)C(C)C)CC1
InChIInChI=1S/C21H30N2O4/c1-5-27-21(26)16-10-12-23(13-11-16)20(25)18(14(2)3)22-19(24)17-9-7-6-8-15(17)4/h6-9,14,16,18H,5,10-13H2,1-4H3,(H,22,24)
InChIKeyGLHAZSHOFKJXQP-UHFFFAOYSA-N
XLogP2.55
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]piperidine-4-carboxylate
CID 85498372
methyl 1-[3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]piperidine-4-carboxylate
CID 78779880
ethyl 1-[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]piperidine-4-carboxylate
CID 78780462
ethyl 1-[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]piperidine-3-carboxylate
CID 51159672
N-[1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide;hydrochloride
CID 120820317
N-[1-(4-benzylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 46523708
2-methyl-N-[3-methyl-1-[3-(methylamino)piperidin-1-yl]-1-oxobutan-2-yl]benzamide
CID 119489416
2-chloro-N-[3-methyl-1-[4-(methylaminomethyl)piperidin-1-yl]-1-oxobutan-2-yl]benzamide
CID 119544388
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
ethyl 1-[4-(2-methylphenyl)-4-oxobutanoyl]piperidine-4-carboxylate
CID 110676268

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]piperidine-4-carboxylate (CID 78780374) is ethyl 1-[3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)C(NC(=O)c2ccccc2C)C(C)C)CC1.
What is the InChIKey of ethyl 1-[3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]piperidine-4-carboxylate?
The InChIKey is GLHAZSHOFKJXQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O4/c1-5-27-21(26)16-10-12-23(13-11-16)20(25)18(14(2)3)22-19(24)17-9-7-6-8-15(17)4/h6-9,14,16,18H,5,10-13H2,1-4H3,(H,22,24).
What are the key properties of ethyl 1-[3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]piperidine-4-carboxylate?
ethyl 1-[3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]piperidine-4-carboxylate has a molecular weight of 374.48 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]piperidine-4-carboxylate is sourced from PubChem (CID 78780374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).