2-[2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethoxy]ethanol;ethyl 3-(1-phenylethyl)imidazole-4-carboxylate

C37H47ClN4O5 — CID 70148348

IUPAC2-[2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethoxy]ethanol;ethyl 3-(1-phenylethyl)imidazole-4-carboxylate
SMILESCCOC(=O)c1cncn1C(C)c1ccccc1.OCCOCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C23H31ClN2O3.C14H16N2O2/c24-22-8-6-21(7-9-22)23(20-4-2-1-3-5-20)26-12-10-25(11-13-26)14-16-28-18-19-29-17-15-27;1-3-18-14(17)13-9-15-10-16(13)11(2)12-7-5-4-6-8-12/h1-9,23,27H,10-19H2;4-11H,3H2,1-2H3
InChIKeyWORSUOMACLNYSX-UHFFFAOYSA-N
MW663.26 g/mol
LogP5.74
Rot. Bonds15

About 2-[2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethoxy]ethanol;ethyl 3-(1-phenylethyl)imidazole-4-carboxylate

2-[2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethoxy]ethanol;ethyl 3-(1-phenylethyl)imidazole-4-carboxylate (PubChem CID 70148348) has the molecular formula C37H47ClN4O5 and a molecular weight of 663.26 g/mol. Its IUPAC name is 2-[2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethoxy]ethanol;ethyl 3-(1-phenylethyl)imidazole-4-carboxylate.

Molecular Properties

Compound Name2-[2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethoxy]ethanol;ethyl 3-(1-phenylethyl)imidazole-4-carboxylate
PubChem CID70148348
Molecular FormulaC37H47ClN4O5
Molecular Weight663.26 g/mol
Exact Mass662.32
IUPAC Name2-[2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethoxy]ethanol;ethyl 3-(1-phenylethyl)imidazole-4-carboxylate
SMILESCCOC(=O)c1cncn1C(C)c1ccccc1.OCCOCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C23H31ClN2O3.C14H16N2O2/c24-22-8-6-21(7-9-22)23(20-4-2-1-3-5-20)26-12-10-25(11-13-26)14-16-28-18-19-29-17-15-27;1-3-18-14(17)13-9-15-10-16(13)11(2)12-7-5-4-6-8-12/h1-9,23,27H,10-19H2;4-11H,3H2,1-2H3
InChIKeyWORSUOMACLNYSX-UHFFFAOYSA-N
XLogP5.74
TPSA89.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.26
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethoxy]ethanol;ethyl 3-(1-phenylethyl)imidazole-4-carboxylate?
The IUPAC name of 2-[2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethoxy]ethanol;ethyl 3-(1-phenylethyl)imidazole-4-carboxylate (CID 70148348) is 2-[2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethoxy]ethanol;ethyl 3-(1-phenylethyl)imidazole-4-carboxylate.
What is the SMILES notation for 2-[2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethoxy]ethanol;ethyl 3-(1-phenylethyl)imidazole-4-carboxylate?
The canonical SMILES for 2-[2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethoxy]ethanol;ethyl 3-(1-phenylethyl)imidazole-4-carboxylate is CCOC(=O)c1cncn1C(C)c1ccccc1.OCCOCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-[2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethoxy]ethanol;ethyl 3-(1-phenylethyl)imidazole-4-carboxylate?
The InChIKey is WORSUOMACLNYSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClN2O3.C14H16N2O2/c24-22-8-6-21(7-9-22)23(20-4-2-1-3-5-20)26-12-10-25(11-13-26)14-16-28-18-19-29-17-15-27;1-3-18-14(17)13-9-15-10-16(13)11(2)12-7-5-4-6-8-12/h1-9,23,27H,10-19H2;4-11H,3H2,1-2H3.
What are the key properties of 2-[2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethoxy]ethanol;ethyl 3-(1-phenylethyl)imidazole-4-carboxylate?
2-[2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethoxy]ethanol;ethyl 3-(1-phenylethyl)imidazole-4-carboxylate has a molecular weight of 663.26 g/mol, XLogP of 5.74, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethoxy]ethanol;ethyl 3-(1-phenylethyl)imidazole-4-carboxylate is sourced from PubChem (CID 70148348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).