ethanesulfonic acid;ethyl 1-(3-anilinopropyl)-4-phenylpiperidine-4-carboxylate

C25H36N2O5S — CID 3039186

IUPACethanesulfonic acid;ethyl 1-(3-anilinopropyl)-4-phenylpiperidine-4-carboxylate
SMILESCCOC(=O)C1(c2ccccc2)CCN(CCCNc2ccccc2)CC1.CCS(=O)(=O)O
InChIInChI=1S/C23H30N2O2.C2H6O3S/c1-2-27-22(26)23(20-10-5-3-6-11-20)14-18-25(19-15-23)17-9-16-24-21-12-7-4-8-13-21;1-2-6(3,4)5/h3-8,10-13,24H,2,9,14-19H2,1H3;2H2,1H3,(H,3,4,5)
InChIKeyPRERKVDQJAYTGE-UHFFFAOYSA-N
MW476.64 g/mol
LogP3.98
Rot. Bonds9

About ethanesulfonic acid;ethyl 1-(3-anilinopropyl)-4-phenylpiperidine-4-carboxylate

ethanesulfonic acid;ethyl 1-(3-anilinopropyl)-4-phenylpiperidine-4-carboxylate (PubChem CID 3039186) has the molecular formula C25H36N2O5S and a molecular weight of 476.64 g/mol. Its IUPAC name is ethanesulfonic acid;ethyl 1-(3-anilinopropyl)-4-phenylpiperidine-4-carboxylate.

Molecular Properties

Compound Nameethanesulfonic acid;ethyl 1-(3-anilinopropyl)-4-phenylpiperidine-4-carboxylate
PubChem CID3039186
Molecular FormulaC25H36N2O5S
Molecular Weight476.64 g/mol
Exact Mass476.23
IUPAC Nameethanesulfonic acid;ethyl 1-(3-anilinopropyl)-4-phenylpiperidine-4-carboxylate
SMILESCCOC(=O)C1(c2ccccc2)CCN(CCCNc2ccccc2)CC1.CCS(=O)(=O)O
InChIInChI=1S/C23H30N2O2.C2H6O3S/c1-2-27-22(26)23(20-10-5-3-6-11-20)14-18-25(19-15-23)17-9-16-24-21-12-7-4-8-13-21;1-2-6(3,4)5/h3-8,10-13,24H,2,9,14-19H2,1H3;2H2,1H3,(H,3,4,5)
InChIKeyPRERKVDQJAYTGE-UHFFFAOYSA-N
XLogP3.98
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.64
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethanesulfonic acid;ethyl 1-(3-anilinopropyl)-4-phenylpiperidine-4-carboxylate?
The IUPAC name of ethanesulfonic acid;ethyl 1-(3-anilinopropyl)-4-phenylpiperidine-4-carboxylate (CID 3039186) is ethanesulfonic acid;ethyl 1-(3-anilinopropyl)-4-phenylpiperidine-4-carboxylate.
What is the SMILES notation for ethanesulfonic acid;ethyl 1-(3-anilinopropyl)-4-phenylpiperidine-4-carboxylate?
The canonical SMILES for ethanesulfonic acid;ethyl 1-(3-anilinopropyl)-4-phenylpiperidine-4-carboxylate is CCOC(=O)C1(c2ccccc2)CCN(CCCNc2ccccc2)CC1.CCS(=O)(=O)O.
What is the InChIKey of ethanesulfonic acid;ethyl 1-(3-anilinopropyl)-4-phenylpiperidine-4-carboxylate?
The InChIKey is PRERKVDQJAYTGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O2.C2H6O3S/c1-2-27-22(26)23(20-10-5-3-6-11-20)14-18-25(19-15-23)17-9-16-24-21-12-7-4-8-13-21;1-2-6(3,4)5/h3-8,10-13,24H,2,9,14-19H2,1H3;2H2,1H3,(H,3,4,5).
What are the key properties of ethanesulfonic acid;ethyl 1-(3-anilinopropyl)-4-phenylpiperidine-4-carboxylate?
ethanesulfonic acid;ethyl 1-(3-anilinopropyl)-4-phenylpiperidine-4-carboxylate has a molecular weight of 476.64 g/mol, XLogP of 3.98, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethanesulfonic acid;ethyl 1-(3-anilinopropyl)-4-phenylpiperidine-4-carboxylate is sourced from PubChem (CID 3039186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).