methyl 4-(N-propanoylanilino)-1-(2-pyrrol-1-ylethyl)piperidine-4-carboxylate

C22H29N3O3 — CID 14879858

IUPACmethyl 4-(N-propanoylanilino)-1-(2-pyrrol-1-ylethyl)piperidine-4-carboxylate
SMILESCCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCn2cccc2)CC1
InChIInChI=1S/C22H29N3O3/c1-3-20(26)25(19-9-5-4-6-10-19)22(21(27)28-2)11-15-24(16-12-22)18-17-23-13-7-8-14-23/h4-10,13-14H,3,11-12,15-18H2,1-2H3
InChIKeyCEKFELMZQQJCFV-UHFFFAOYSA-N
MW383.49 g/mol
LogP2.94
Rot. Bonds7

About methyl 4-(N-propanoylanilino)-1-(2-pyrrol-1-ylethyl)piperidine-4-carboxylate

methyl 4-(N-propanoylanilino)-1-(2-pyrrol-1-ylethyl)piperidine-4-carboxylate (PubChem CID 14879858) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is methyl 4-(N-propanoylanilino)-1-(2-pyrrol-1-ylethyl)piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 4-(N-propanoylanilino)-1-(2-pyrrol-1-ylethyl)piperidine-4-carboxylate
PubChem CID14879858
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Namemethyl 4-(N-propanoylanilino)-1-(2-pyrrol-1-ylethyl)piperidine-4-carboxylate
SMILESCCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCn2cccc2)CC1
InChIInChI=1S/C22H29N3O3/c1-3-20(26)25(19-9-5-4-6-10-19)22(21(27)28-2)11-15-24(16-12-22)18-17-23-13-7-8-14-23/h4-10,13-14H,3,11-12,15-18H2,1-2H3
InChIKeyCEKFELMZQQJCFV-UHFFFAOYSA-N
XLogP2.94
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(N-propanoylanilino)-1-(2-pyrrol-1-ylethyl)piperidine-4-carboxylate?
The IUPAC name of methyl 4-(N-propanoylanilino)-1-(2-pyrrol-1-ylethyl)piperidine-4-carboxylate (CID 14879858) is methyl 4-(N-propanoylanilino)-1-(2-pyrrol-1-ylethyl)piperidine-4-carboxylate.
What is the SMILES notation for methyl 4-(N-propanoylanilino)-1-(2-pyrrol-1-ylethyl)piperidine-4-carboxylate?
The canonical SMILES for methyl 4-(N-propanoylanilino)-1-(2-pyrrol-1-ylethyl)piperidine-4-carboxylate is CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCn2cccc2)CC1.
What is the InChIKey of methyl 4-(N-propanoylanilino)-1-(2-pyrrol-1-ylethyl)piperidine-4-carboxylate?
The InChIKey is CEKFELMZQQJCFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3/c1-3-20(26)25(19-9-5-4-6-10-19)22(21(27)28-2)11-15-24(16-12-22)18-17-23-13-7-8-14-23/h4-10,13-14H,3,11-12,15-18H2,1-2H3.
What are the key properties of methyl 4-(N-propanoylanilino)-1-(2-pyrrol-1-ylethyl)piperidine-4-carboxylate?
methyl 4-(N-propanoylanilino)-1-(2-pyrrol-1-ylethyl)piperidine-4-carboxylate has a molecular weight of 383.49 g/mol, XLogP of 2.94, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(N-propanoylanilino)-1-(2-pyrrol-1-ylethyl)piperidine-4-carboxylate is sourced from PubChem (CID 14879858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).