ethyl 4-[acetyl(benzyl)amino]-4-[(2,6-dimethylphenyl)carbamoyl]piperidine-1-carboxylate

C26H33N3O4 — CID 70380170

IUPACethyl 4-[acetyl(benzyl)amino]-4-[(2,6-dimethylphenyl)carbamoyl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(C(=O)Nc2c(C)cccc2C)(N(Cc2ccccc2)C(C)=O)CC1
InChIInChI=1S/C26H33N3O4/c1-5-33-25(32)28-16-14-26(15-17-28,24(31)27-23-19(2)10-9-11-20(23)3)29(21(4)30)18-22-12-7-6-8-13-22/h6-13H,5,14-18H2,1-4H3,(H,27,31)
InChIKeyCMLJCHDTBSULJP-UHFFFAOYSA-N
MW451.57 g/mol
LogP4.28
Rot. Bonds6

About ethyl 4-[acetyl(benzyl)amino]-4-[(2,6-dimethylphenyl)carbamoyl]piperidine-1-carboxylate

ethyl 4-[acetyl(benzyl)amino]-4-[(2,6-dimethylphenyl)carbamoyl]piperidine-1-carboxylate (PubChem CID 70380170) has the molecular formula C26H33N3O4 and a molecular weight of 451.57 g/mol. Its IUPAC name is ethyl 4-[acetyl(benzyl)amino]-4-[(2,6-dimethylphenyl)carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[acetyl(benzyl)amino]-4-[(2,6-dimethylphenyl)carbamoyl]piperidine-1-carboxylate
PubChem CID70380170
Molecular FormulaC26H33N3O4
Molecular Weight451.57 g/mol
Exact Mass451.25
IUPAC Nameethyl 4-[acetyl(benzyl)amino]-4-[(2,6-dimethylphenyl)carbamoyl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(C(=O)Nc2c(C)cccc2C)(N(Cc2ccccc2)C(C)=O)CC1
InChIInChI=1S/C26H33N3O4/c1-5-33-25(32)28-16-14-26(15-17-28,24(31)27-23-19(2)10-9-11-20(23)3)29(21(4)30)18-22-12-7-6-8-13-22/h6-13H,5,14-18H2,1-4H3,(H,27,31)
InChIKeyCMLJCHDTBSULJP-UHFFFAOYSA-N
XLogP4.28
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 4-[(2-chloro-6-methylphenyl)carbamoyl]-4-(dimethylamino)piperidine-1-carboxylate
CID 70380131
4-[benzyl(ethyl)amino]-N-(2,6-dimethylphenyl)-1-propan-2-ylpiperidine-4-carboxamide
CID 70380263
1-[(1R,2R)-2-[benzyl(methyl)amino]cyclohexyl]-4-(dimethylamino)-N-(2,6-dimethylphenyl)piperidine-4-carboxamide
CID 70380293
1-[3,3-bis(benzylamino)-2-hydroxypropyl]-4-(dimethylamino)-N-(2,6-dimethylphenyl)piperidine-4-carboxamide
CID 88621114
N',N'-dibenzyl-N-(2,6-dimethylphenyl)oxamide
CID 108523708
1-[acetyl(methyl)amino]-N-(2,6-dimethylphenyl)cyclohexane-1-carboxamide
CID 830885
ethyl 2-[[1-[ethyl-(2-oxo-2-phenylmethoxyethyl)amino]cyclopropanecarbonyl]amino]-3-methylbenzoate
CID 155115267
ethyl 4-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]piperazin-4-ium-1-carboxylate
CID 8931987
1-acetyl-N-benzyl-4-[(4-methoxybenzoyl)-[(4-methylphenyl)methyl]amino]piperidine-4-carboxamide
CID 46356908
4-(methylamino)-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid
CID 70380008
ethyl 4-[(2-methylphenyl)carbamothioyl]piperazine-1-carboxylate
CID 886863
ethyl 4-[4-[(2,6-dimethylphenyl)carbamoyl]-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate
CID 113185234

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[acetyl(benzyl)amino]-4-[(2,6-dimethylphenyl)carbamoyl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[acetyl(benzyl)amino]-4-[(2,6-dimethylphenyl)carbamoyl]piperidine-1-carboxylate (CID 70380170) is ethyl 4-[acetyl(benzyl)amino]-4-[(2,6-dimethylphenyl)carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[acetyl(benzyl)amino]-4-[(2,6-dimethylphenyl)carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[acetyl(benzyl)amino]-4-[(2,6-dimethylphenyl)carbamoyl]piperidine-1-carboxylate is CCOC(=O)N1CCC(C(=O)Nc2c(C)cccc2C)(N(Cc2ccccc2)C(C)=O)CC1.
What is the InChIKey of ethyl 4-[acetyl(benzyl)amino]-4-[(2,6-dimethylphenyl)carbamoyl]piperidine-1-carboxylate?
The InChIKey is CMLJCHDTBSULJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O4/c1-5-33-25(32)28-16-14-26(15-17-28,24(31)27-23-19(2)10-9-11-20(23)3)29(21(4)30)18-22-12-7-6-8-13-22/h6-13H,5,14-18H2,1-4H3,(H,27,31).
What are the key properties of ethyl 4-[acetyl(benzyl)amino]-4-[(2,6-dimethylphenyl)carbamoyl]piperidine-1-carboxylate?
ethyl 4-[acetyl(benzyl)amino]-4-[(2,6-dimethylphenyl)carbamoyl]piperidine-1-carboxylate has a molecular weight of 451.57 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[acetyl(benzyl)amino]-4-[(2,6-dimethylphenyl)carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 70380170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).