methyl 4-(N-propanoylanilino)-1-[2-(1,2,4-triazol-1-yl)ethyl]piperidine-4-carboxylate

C20H27N5O3 — CID 14879877

IUPACmethyl 4-(N-propanoylanilino)-1-[2-(1,2,4-triazol-1-yl)ethyl]piperidine-4-carboxylate
SMILESCCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCn2cncn2)CC1
InChIInChI=1S/C20H27N5O3/c1-3-18(26)25(17-7-5-4-6-8-17)20(19(27)28-2)9-11-23(12-10-20)13-14-24-16-21-15-22-24/h4-8,15-16H,3,9-14H2,1-2H3
InChIKeyDFOMVOBQCZWLSX-UHFFFAOYSA-N
MW385.47 g/mol
LogP1.73
Rot. Bonds7

About methyl 4-(N-propanoylanilino)-1-[2-(1,2,4-triazol-1-yl)ethyl]piperidine-4-carboxylate

methyl 4-(N-propanoylanilino)-1-[2-(1,2,4-triazol-1-yl)ethyl]piperidine-4-carboxylate (PubChem CID 14879877) has the molecular formula C20H27N5O3 and a molecular weight of 385.47 g/mol. Its IUPAC name is methyl 4-(N-propanoylanilino)-1-[2-(1,2,4-triazol-1-yl)ethyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 4-(N-propanoylanilino)-1-[2-(1,2,4-triazol-1-yl)ethyl]piperidine-4-carboxylate
PubChem CID14879877
Molecular FormulaC20H27N5O3
Molecular Weight385.47 g/mol
Exact Mass385.21
IUPAC Namemethyl 4-(N-propanoylanilino)-1-[2-(1,2,4-triazol-1-yl)ethyl]piperidine-4-carboxylate
SMILESCCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCn2cncn2)CC1
InChIInChI=1S/C20H27N5O3/c1-3-18(26)25(17-7-5-4-6-8-17)20(19(27)28-2)9-11-23(12-10-20)13-14-24-16-21-15-22-24/h4-8,15-16H,3,9-14H2,1-2H3
InChIKeyDFOMVOBQCZWLSX-UHFFFAOYSA-N
XLogP1.73
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(N-propanoylanilino)-1-[2-(1,2,4-triazol-1-yl)ethyl]piperidine-4-carboxylate?
The IUPAC name of methyl 4-(N-propanoylanilino)-1-[2-(1,2,4-triazol-1-yl)ethyl]piperidine-4-carboxylate (CID 14879877) is methyl 4-(N-propanoylanilino)-1-[2-(1,2,4-triazol-1-yl)ethyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 4-(N-propanoylanilino)-1-[2-(1,2,4-triazol-1-yl)ethyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 4-(N-propanoylanilino)-1-[2-(1,2,4-triazol-1-yl)ethyl]piperidine-4-carboxylate is CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCn2cncn2)CC1.
What is the InChIKey of methyl 4-(N-propanoylanilino)-1-[2-(1,2,4-triazol-1-yl)ethyl]piperidine-4-carboxylate?
The InChIKey is DFOMVOBQCZWLSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O3/c1-3-18(26)25(17-7-5-4-6-8-17)20(19(27)28-2)9-11-23(12-10-20)13-14-24-16-21-15-22-24/h4-8,15-16H,3,9-14H2,1-2H3.
What are the key properties of methyl 4-(N-propanoylanilino)-1-[2-(1,2,4-triazol-1-yl)ethyl]piperidine-4-carboxylate?
methyl 4-(N-propanoylanilino)-1-[2-(1,2,4-triazol-1-yl)ethyl]piperidine-4-carboxylate has a molecular weight of 385.47 g/mol, XLogP of 1.73, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(N-propanoylanilino)-1-[2-(1,2,4-triazol-1-yl)ethyl]piperidine-4-carboxylate is sourced from PubChem (CID 14879877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).