1,3-dibenzyl-4-(hydroxymethyl)-5-(1-hydroxy-6-phenylmethoxyhexyl)imidazolidin-2-one

C31H38N2O4 — CID 131668265

IUPAC1,3-dibenzyl-4-(hydroxymethyl)-5-(1-hydroxy-6-phenylmethoxyhexyl)imidazolidin-2-one
SMILESO=C1N(Cc2ccccc2)C(CO)C(C(O)CCCCCOCc2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C31H38N2O4/c34-23-28-30(29(35)19-11-4-12-20-37-24-27-17-9-3-10-18-27)33(22-26-15-7-2-8-16-26)31(36)32(28)21-25-13-5-1-6-14-25/h1-3,5-10,13-18,28-30,34-35H,4,11-12,19-24H2
InChIKeyNEJDCQLUHDUPKS-UHFFFAOYSA-N
MW502.66 g/mol
LogP4.99
Rot. Bonds14

About 1,3-dibenzyl-4-(hydroxymethyl)-5-(1-hydroxy-6-phenylmethoxyhexyl)imidazolidin-2-one

1,3-dibenzyl-4-(hydroxymethyl)-5-(1-hydroxy-6-phenylmethoxyhexyl)imidazolidin-2-one (PubChem CID 131668265) has the molecular formula C31H38N2O4 and a molecular weight of 502.66 g/mol. Its IUPAC name is 1,3-dibenzyl-4-(hydroxymethyl)-5-(1-hydroxy-6-phenylmethoxyhexyl)imidazolidin-2-one.

Molecular Properties

Compound Name1,3-dibenzyl-4-(hydroxymethyl)-5-(1-hydroxy-6-phenylmethoxyhexyl)imidazolidin-2-one
PubChem CID131668265
Molecular FormulaC31H38N2O4
Molecular Weight502.66 g/mol
Exact Mass502.28
IUPAC Name1,3-dibenzyl-4-(hydroxymethyl)-5-(1-hydroxy-6-phenylmethoxyhexyl)imidazolidin-2-one
SMILESO=C1N(Cc2ccccc2)C(CO)C(C(O)CCCCCOCc2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C31H38N2O4/c34-23-28-30(29(35)19-11-4-12-20-37-24-27-17-9-3-10-18-27)33(22-26-15-7-2-8-16-26)31(36)32(28)21-25-13-5-1-6-14-25/h1-3,5-10,13-18,28-30,34-35H,4,11-12,19-24H2
InChIKeyNEJDCQLUHDUPKS-UHFFFAOYSA-N
XLogP4.99
TPSA73.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.66
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,13-bis(phenylmethoxy)tridecan-7-ol
CID 153372660
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CID 101300553
2-(7-phenylmethoxyheptyl)propane-1,3-diol
CID 10612787
(4S,5S)-1-benzyl-5-[(1R)-1-hydroxypentyl]-4-phenylmethoxypyrrolidin-2-one
CID 23660469
(2R)-6-phenylmethoxyhexan-2-ol
CID 50901799
9-hydroxy-18-phenylmethoxyoctadecanoic acid
CID 101300567
(5S)-11-phenylmethoxyundecan-5-ol
CID 25187883
5-(5-phenylmethoxypentoxy)pentan-1-ol
CID 155584786
(2S)-5-phenylmethoxypentane-1,2-diol
CID 11106627
5-[2-(5-phenylmethoxypentoxy)ethoxy]pentoxymethylbenzene
CID 135358353
(4S)-6-methyl-1-phenylmethoxyheptan-4-ol
CID 11322322

Frequently Asked Questions

What is the IUPAC name of 1,3-dibenzyl-4-(hydroxymethyl)-5-(1-hydroxy-6-phenylmethoxyhexyl)imidazolidin-2-one?
The IUPAC name of 1,3-dibenzyl-4-(hydroxymethyl)-5-(1-hydroxy-6-phenylmethoxyhexyl)imidazolidin-2-one (CID 131668265) is 1,3-dibenzyl-4-(hydroxymethyl)-5-(1-hydroxy-6-phenylmethoxyhexyl)imidazolidin-2-one.
What is the SMILES notation for 1,3-dibenzyl-4-(hydroxymethyl)-5-(1-hydroxy-6-phenylmethoxyhexyl)imidazolidin-2-one?
The canonical SMILES for 1,3-dibenzyl-4-(hydroxymethyl)-5-(1-hydroxy-6-phenylmethoxyhexyl)imidazolidin-2-one is O=C1N(Cc2ccccc2)C(CO)C(C(O)CCCCCOCc2ccccc2)N1Cc1ccccc1.
What is the InChIKey of 1,3-dibenzyl-4-(hydroxymethyl)-5-(1-hydroxy-6-phenylmethoxyhexyl)imidazolidin-2-one?
The InChIKey is NEJDCQLUHDUPKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O4/c34-23-28-30(29(35)19-11-4-12-20-37-24-27-17-9-3-10-18-27)33(22-26-15-7-2-8-16-26)31(36)32(28)21-25-13-5-1-6-14-25/h1-3,5-10,13-18,28-30,34-35H,4,11-12,19-24H2.
What are the key properties of 1,3-dibenzyl-4-(hydroxymethyl)-5-(1-hydroxy-6-phenylmethoxyhexyl)imidazolidin-2-one?
1,3-dibenzyl-4-(hydroxymethyl)-5-(1-hydroxy-6-phenylmethoxyhexyl)imidazolidin-2-one has a molecular weight of 502.66 g/mol, XLogP of 4.99, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibenzyl-4-(hydroxymethyl)-5-(1-hydroxy-6-phenylmethoxyhexyl)imidazolidin-2-one is sourced from PubChem (CID 131668265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).