2-(1,3-dibenzylimidazolidin-2-yl)-5-(diethylamino)phenol

C27H33N3O — CID 1247119

IUPAC2-(1,3-dibenzylimidazolidin-2-yl)-5-(diethylamino)phenol
SMILESCCN(CC)c1ccc(C2N(Cc3ccccc3)CCN2Cc2ccccc2)c(O)c1
InChIInChI=1S/C27H33N3O/c1-3-28(4-2)24-15-16-25(26(31)19-24)27-29(20-22-11-7-5-8-12-22)17-18-30(27)21-23-13-9-6-10-14-23/h5-16,19,27,31H,3-4,17-18,20-21H2,1-2H3
InChIKeyFSMOGYAYOBTPSD-UHFFFAOYSA-N
MW415.58 g/mol
LogP5.26
Rot. Bonds8

About 2-(1,3-dibenzylimidazolidin-2-yl)-5-(diethylamino)phenol

2-(1,3-dibenzylimidazolidin-2-yl)-5-(diethylamino)phenol (PubChem CID 1247119) has the molecular formula C27H33N3O and a molecular weight of 415.58 g/mol. Its IUPAC name is 2-(1,3-dibenzylimidazolidin-2-yl)-5-(diethylamino)phenol.

Molecular Properties

Compound Name2-(1,3-dibenzylimidazolidin-2-yl)-5-(diethylamino)phenol
PubChem CID1247119
Molecular FormulaC27H33N3O
Molecular Weight415.58 g/mol
Exact Mass415.26
IUPAC Name2-(1,3-dibenzylimidazolidin-2-yl)-5-(diethylamino)phenol
SMILESCCN(CC)c1ccc(C2N(Cc3ccccc3)CCN2Cc2ccccc2)c(O)c1
InChIInChI=1S/C27H33N3O/c1-3-28(4-2)24-15-16-25(26(31)19-24)27-29(20-22-11-7-5-8-12-22)17-18-30(27)21-23-13-9-6-10-14-23/h5-16,19,27,31H,3-4,17-18,20-21H2,1-2H3
InChIKeyFSMOGYAYOBTPSD-UHFFFAOYSA-N
XLogP5.26
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.58
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dibenzylimidazolidin-2-yl)-5-(diethylamino)phenol?
The IUPAC name of 2-(1,3-dibenzylimidazolidin-2-yl)-5-(diethylamino)phenol (CID 1247119) is 2-(1,3-dibenzylimidazolidin-2-yl)-5-(diethylamino)phenol.
What is the SMILES notation for 2-(1,3-dibenzylimidazolidin-2-yl)-5-(diethylamino)phenol?
The canonical SMILES for 2-(1,3-dibenzylimidazolidin-2-yl)-5-(diethylamino)phenol is CCN(CC)c1ccc(C2N(Cc3ccccc3)CCN2Cc2ccccc2)c(O)c1.
What is the InChIKey of 2-(1,3-dibenzylimidazolidin-2-yl)-5-(diethylamino)phenol?
The InChIKey is FSMOGYAYOBTPSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O/c1-3-28(4-2)24-15-16-25(26(31)19-24)27-29(20-22-11-7-5-8-12-22)17-18-30(27)21-23-13-9-6-10-14-23/h5-16,19,27,31H,3-4,17-18,20-21H2,1-2H3.
What are the key properties of 2-(1,3-dibenzylimidazolidin-2-yl)-5-(diethylamino)phenol?
2-(1,3-dibenzylimidazolidin-2-yl)-5-(diethylamino)phenol has a molecular weight of 415.58 g/mol, XLogP of 5.26, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dibenzylimidazolidin-2-yl)-5-(diethylamino)phenol is sourced from PubChem (CID 1247119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).