(4R,5R,6R)-4-benzyl-5-(2-methoxyethoxymethoxy)-6-(2-phenylethyl)-1,3-diazinan-2-one

C23H30N2O4 — CID 10692264

IUPAC(4R,5R,6R)-4-benzyl-5-(2-methoxyethoxymethoxy)-6-(2-phenylethyl)-1,3-diazinan-2-one
SMILESCOCCOCO[C@@H]1[C@@H](CCc2ccccc2)NC(=O)N[C@@H]1Cc1ccccc1
InChIInChI=1S/C23H30N2O4/c1-27-14-15-28-17-29-22-20(13-12-18-8-4-2-5-9-18)24-23(26)25-21(22)16-19-10-6-3-7-11-19/h2-11,20-22H,12-17H2,1H3,(H2,24,25,26)/t20-,21-,22-/m1/s1
InChIKeyYRYIBOMUKRGCTF-YPAWHYETSA-N
MW398.50 g/mol
LogP2.92
Rot. Bonds11

About (4R,5R,6R)-4-benzyl-5-(2-methoxyethoxymethoxy)-6-(2-phenylethyl)-1,3-diazinan-2-one

(4R,5R,6R)-4-benzyl-5-(2-methoxyethoxymethoxy)-6-(2-phenylethyl)-1,3-diazinan-2-one (PubChem CID 10692264) has the molecular formula C23H30N2O4 and a molecular weight of 398.50 g/mol. Its IUPAC name is (4R,5R,6R)-4-benzyl-5-(2-methoxyethoxymethoxy)-6-(2-phenylethyl)-1,3-diazinan-2-one.

Molecular Properties

Compound Name(4R,5R,6R)-4-benzyl-5-(2-methoxyethoxymethoxy)-6-(2-phenylethyl)-1,3-diazinan-2-one
PubChem CID10692264
Molecular FormulaC23H30N2O4
Molecular Weight398.50 g/mol
Exact Mass398.22
IUPAC Name(4R,5R,6R)-4-benzyl-5-(2-methoxyethoxymethoxy)-6-(2-phenylethyl)-1,3-diazinan-2-one
SMILESCOCCOCO[C@@H]1[C@@H](CCc2ccccc2)NC(=O)N[C@@H]1Cc1ccccc1
InChIInChI=1S/C23H30N2O4/c1-27-14-15-28-17-29-22-20(13-12-18-8-4-2-5-9-18)24-23(26)25-21(22)16-19-10-6-3-7-11-19/h2-11,20-22H,12-17H2,1H3,(H2,24,25,26)/t20-,21-,22-/m1/s1
InChIKeyYRYIBOMUKRGCTF-YPAWHYETSA-N
XLogP2.92
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (4R,5R,6R)-4-benzyl-5-(2-methoxyethoxymethoxy)-6-(2-phenylethyl)-1,3-diazinan-2-one with MolForge

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Related Compounds

(4R,5R,6R)-Tetrahydro-5-hydroxy-4-(2-phenylethyl)-6-(phenylmethyl)-2(1H)-pyrimidinone
CID 475826
4-Benzyl-5-hydroxy-6-(2-phenylethyl)-1,3-diazinan-2-one
CID 49823222
2-(1,3-dioxolan-2-yl)-N-(2-phenylethyl)piperidine-1-carboxamide
CID 53538055
(4S,6S)-4,6-Dibenzyl-5-hydroxy-tetrahydro-pyrimidin-2-one
CID 466838
(4S,5R,6R,7S)-4,7-dibenzyl-5,6-bis(2-methoxyethoxymethoxy)-1-(3,3,3-trifluoropropyl)-1,3-diazepan-2-one
CID 22860275
(4R,6S,7R)-4,7-dibenzyl-5,5-difluoro-6-(2-methoxyethoxymethoxy)-1,3-diazepan-2-one
CID 59032162
(4R,5S,6S,7R)-4,7-bis[(4-fluorophenyl)methyl]-5,6-bis(2-methoxyethoxymethoxy)-1,3-diazepan-2-one
CID 59032184
(4R,5S,6S)-4,7-bis[(4-fluorophenyl)methyl]-5,6-bis(2-methoxyethoxymethoxy)-1,3-diazepan-2-one
CID 59904142
(4S)-4,7-dibenzyl-5,6-bis(2-methoxyethoxymethoxy)-1-(3,3,3-trifluoropropyl)-1,3-diazepan-2-one
CID 67733714
[(4R,6R)-4-benzyl-6-[2-(4-methylcyclohexa-1,5-dien-1-yl)ethyl]-2-oxo-1,3-diazinan-5-yl] hypofluorite
CID 141800255
[(4R,5R,6R)-4-benzyl-2-oxo-6-(2-phenylethyl)-1,3-diazinan-5-yl] hypofluorite
CID 141814899
(4R,5S,6S)-4-benzyl-1,3-bis(cyclopropylmethyl)-6-[(1S)-1-fluoro-2-phenylethyl]-5-(methoxymethoxy)-1,3-diazinan-2-one
CID 10552747

Frequently Asked Questions

What is the IUPAC name of (4R,5R,6R)-4-benzyl-5-(2-methoxyethoxymethoxy)-6-(2-phenylethyl)-1,3-diazinan-2-one?
The IUPAC name of (4R,5R,6R)-4-benzyl-5-(2-methoxyethoxymethoxy)-6-(2-phenylethyl)-1,3-diazinan-2-one (CID 10692264) is (4R,5R,6R)-4-benzyl-5-(2-methoxyethoxymethoxy)-6-(2-phenylethyl)-1,3-diazinan-2-one.
What is the SMILES notation for (4R,5R,6R)-4-benzyl-5-(2-methoxyethoxymethoxy)-6-(2-phenylethyl)-1,3-diazinan-2-one?
The canonical SMILES for (4R,5R,6R)-4-benzyl-5-(2-methoxyethoxymethoxy)-6-(2-phenylethyl)-1,3-diazinan-2-one is COCCOCO[C@@H]1[C@@H](CCc2ccccc2)NC(=O)N[C@@H]1Cc1ccccc1.
What is the InChIKey of (4R,5R,6R)-4-benzyl-5-(2-methoxyethoxymethoxy)-6-(2-phenylethyl)-1,3-diazinan-2-one?
The InChIKey is YRYIBOMUKRGCTF-YPAWHYETSA-N. The full InChI is InChI=1S/C23H30N2O4/c1-27-14-15-28-17-29-22-20(13-12-18-8-4-2-5-9-18)24-23(26)25-21(22)16-19-10-6-3-7-11-19/h2-11,20-22H,12-17H2,1H3,(H2,24,25,26)/t20-,21-,22-/m1/s1.
What are the key properties of (4R,5R,6R)-4-benzyl-5-(2-methoxyethoxymethoxy)-6-(2-phenylethyl)-1,3-diazinan-2-one?
(4R,5R,6R)-4-benzyl-5-(2-methoxyethoxymethoxy)-6-(2-phenylethyl)-1,3-diazinan-2-one has a molecular weight of 398.50 g/mol, XLogP of 2.92, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R,6R)-4-benzyl-5-(2-methoxyethoxymethoxy)-6-(2-phenylethyl)-1,3-diazinan-2-one is sourced from PubChem (CID 10692264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).