ethyl 1-[1-[(2-methylphenyl)carbamoylamino]cyclohexanecarbonyl]piperidine-4-carboxylate

C23H33N3O4 — CID 3230445

IUPACethyl 1-[1-[(2-methylphenyl)carbamoylamino]cyclohexanecarbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C2(NC(=O)Nc3ccccc3C)CCCCC2)CC1
InChIInChI=1S/C23H33N3O4/c1-3-30-20(27)18-11-15-26(16-12-18)21(28)23(13-7-4-8-14-23)25-22(29)24-19-10-6-5-9-17(19)2/h5-6,9-10,18H,3-4,7-8,11-16H2,1-2H3,(H2,24,25,29)
InChIKeyALYHIFUCQMDOCO-UHFFFAOYSA-N
MW415.53 g/mol
LogP3.62
Rot. Bonds5

About ethyl 1-[1-[(2-methylphenyl)carbamoylamino]cyclohexanecarbonyl]piperidine-4-carboxylate

ethyl 1-[1-[(2-methylphenyl)carbamoylamino]cyclohexanecarbonyl]piperidine-4-carboxylate (PubChem CID 3230445) has the molecular formula C23H33N3O4 and a molecular weight of 415.53 g/mol. Its IUPAC name is ethyl 1-[1-[(2-methylphenyl)carbamoylamino]cyclohexanecarbonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-[(2-methylphenyl)carbamoylamino]cyclohexanecarbonyl]piperidine-4-carboxylate
PubChem CID3230445
Molecular FormulaC23H33N3O4
Molecular Weight415.53 g/mol
Exact Mass415.25
IUPAC Nameethyl 1-[1-[(2-methylphenyl)carbamoylamino]cyclohexanecarbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C2(NC(=O)Nc3ccccc3C)CCCCC2)CC1
InChIInChI=1S/C23H33N3O4/c1-3-30-20(27)18-11-15-26(16-12-18)21(28)23(13-7-4-8-14-23)25-22(29)24-19-10-6-5-9-17(19)2/h5-6,9-10,18H,3-4,7-8,11-16H2,1-2H3,(H2,24,25,29)
InChIKeyALYHIFUCQMDOCO-UHFFFAOYSA-N
XLogP3.62
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.53
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-[(2-methylphenyl)carbamoylamino]cyclohexanecarbonyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[1-[(2-methylphenyl)carbamoylamino]cyclohexanecarbonyl]piperidine-4-carboxylate (CID 3230445) is ethyl 1-[1-[(2-methylphenyl)carbamoylamino]cyclohexanecarbonyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[1-[(2-methylphenyl)carbamoylamino]cyclohexanecarbonyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[1-[(2-methylphenyl)carbamoylamino]cyclohexanecarbonyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)C2(NC(=O)Nc3ccccc3C)CCCCC2)CC1.
What is the InChIKey of ethyl 1-[1-[(2-methylphenyl)carbamoylamino]cyclohexanecarbonyl]piperidine-4-carboxylate?
The InChIKey is ALYHIFUCQMDOCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O4/c1-3-30-20(27)18-11-15-26(16-12-18)21(28)23(13-7-4-8-14-23)25-22(29)24-19-10-6-5-9-17(19)2/h5-6,9-10,18H,3-4,7-8,11-16H2,1-2H3,(H2,24,25,29).
What are the key properties of ethyl 1-[1-[(2-methylphenyl)carbamoylamino]cyclohexanecarbonyl]piperidine-4-carboxylate?
ethyl 1-[1-[(2-methylphenyl)carbamoylamino]cyclohexanecarbonyl]piperidine-4-carboxylate has a molecular weight of 415.53 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-[(2-methylphenyl)carbamoylamino]cyclohexanecarbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 3230445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).