ethyl 1-[2-[4-(3-methylbutanoylamino)-2-(2-methylpyrazol-3-yl)phenoxy]ethyl]piperidine-4-carboxylate

C25H36N4O4 — CID 66927900

IUPACethyl 1-[2-[4-(3-methylbutanoylamino)-2-(2-methylpyrazol-3-yl)phenoxy]ethyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(CCOc2ccc(NC(=O)CC(C)C)cc2-c2ccnn2C)CC1
InChIInChI=1S/C25H36N4O4/c1-5-32-25(31)19-9-12-29(13-10-19)14-15-33-23-7-6-20(27-24(30)16-18(2)3)17-21(23)22-8-11-26-28(22)4/h6-8,11,17-19H,5,9-10,12-16H2,1-4H3,(H,27,30)
InChIKeyURJSHPPXPBVZLU-UHFFFAOYSA-N
MW456.59 g/mol
LogP3.73
Rot. Bonds10

About ethyl 1-[2-[4-(3-methylbutanoylamino)-2-(2-methylpyrazol-3-yl)phenoxy]ethyl]piperidine-4-carboxylate

ethyl 1-[2-[4-(3-methylbutanoylamino)-2-(2-methylpyrazol-3-yl)phenoxy]ethyl]piperidine-4-carboxylate (PubChem CID 66927900) has the molecular formula C25H36N4O4 and a molecular weight of 456.59 g/mol. Its IUPAC name is ethyl 1-[2-[4-(3-methylbutanoylamino)-2-(2-methylpyrazol-3-yl)phenoxy]ethyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[4-(3-methylbutanoylamino)-2-(2-methylpyrazol-3-yl)phenoxy]ethyl]piperidine-4-carboxylate
PubChem CID66927900
Molecular FormulaC25H36N4O4
Molecular Weight456.59 g/mol
Exact Mass456.27
IUPAC Nameethyl 1-[2-[4-(3-methylbutanoylamino)-2-(2-methylpyrazol-3-yl)phenoxy]ethyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(CCOc2ccc(NC(=O)CC(C)C)cc2-c2ccnn2C)CC1
InChIInChI=1S/C25H36N4O4/c1-5-32-25(31)19-9-12-29(13-10-19)14-15-33-23-7-6-20(27-24(30)16-18(2)3)17-21(23)22-8-11-26-28(22)4/h6-8,11,17-19H,5,9-10,12-16H2,1-4H3,(H,27,30)
InChIKeyURJSHPPXPBVZLU-UHFFFAOYSA-N
XLogP3.73
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 1-[2-[2-(2-methylpyrazol-3-yl)-4-(pyridine-3-carbonylamino)phenoxy]ethyl]piperidine-4-carboxylate
CID 66927854
3-methyl-N-[3-(2-methylpyrazol-3-yl)-4-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]butanamide
CID 66927809
4-fluoro-N-[4-[2-(4-fluoropiperidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-methylbenzamide
CID 66928778
3,5-difluoro-N-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]benzamide
CID 66928656
2-(4-cyanophenoxy)-N-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]acetamide
CID 24816340
N-[3-(2-methylpyrazol-3-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-[4-(trifluoromethyl)phenoxy]acetamide
CID 24816267
N-[4-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]acetamide
CID 66927836
N-[3-(2-methylpyrazol-3-yl)-4-[2-(1,3-oxazepan-3-yl)ethoxy]phenyl]acetamide
CID 69370062
1-(4-fluorophenyl)-3-[4-[2-(4-methylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea
CID 66927888
1-(3-fluorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]urea
CID 45486672
2-(4-chlorophenoxy)-N-[3-(2-methylpyrazol-3-yl)-4-(2-morpholin-4-ylethoxy)phenyl]acetamide
CID 68850357
N-[4-[2-(4-methoxypiperidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-4-(trifluoromethyl)benzamide
CID 66927982

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[4-(3-methylbutanoylamino)-2-(2-methylpyrazol-3-yl)phenoxy]ethyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-[4-(3-methylbutanoylamino)-2-(2-methylpyrazol-3-yl)phenoxy]ethyl]piperidine-4-carboxylate (CID 66927900) is ethyl 1-[2-[4-(3-methylbutanoylamino)-2-(2-methylpyrazol-3-yl)phenoxy]ethyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[4-(3-methylbutanoylamino)-2-(2-methylpyrazol-3-yl)phenoxy]ethyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[4-(3-methylbutanoylamino)-2-(2-methylpyrazol-3-yl)phenoxy]ethyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(CCOc2ccc(NC(=O)CC(C)C)cc2-c2ccnn2C)CC1.
What is the InChIKey of ethyl 1-[2-[4-(3-methylbutanoylamino)-2-(2-methylpyrazol-3-yl)phenoxy]ethyl]piperidine-4-carboxylate?
The InChIKey is URJSHPPXPBVZLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O4/c1-5-32-25(31)19-9-12-29(13-10-19)14-15-33-23-7-6-20(27-24(30)16-18(2)3)17-21(23)22-8-11-26-28(22)4/h6-8,11,17-19H,5,9-10,12-16H2,1-4H3,(H,27,30).
What are the key properties of ethyl 1-[2-[4-(3-methylbutanoylamino)-2-(2-methylpyrazol-3-yl)phenoxy]ethyl]piperidine-4-carboxylate?
ethyl 1-[2-[4-(3-methylbutanoylamino)-2-(2-methylpyrazol-3-yl)phenoxy]ethyl]piperidine-4-carboxylate has a molecular weight of 456.59 g/mol, XLogP of 3.73, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[4-(3-methylbutanoylamino)-2-(2-methylpyrazol-3-yl)phenoxy]ethyl]piperidine-4-carboxylate is sourced from PubChem (CID 66927900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).