1,3-dibenzyl-5-hydroxy-4-[(4-hydroxyphenyl)methyl]-1,3-diazepan-2-one;4-methylphenol

C33H36N2O4 — CID 142959508

IUPAC1,3-dibenzyl-5-hydroxy-4-[(4-hydroxyphenyl)methyl]-1,3-diazepan-2-one;4-methylphenol
SMILESCc1ccc(O)cc1.O=C1N(Cc2ccccc2)CCC(O)C(Cc2ccc(O)cc2)N1Cc1ccccc1
InChIInChI=1S/C26H28N2O3.C7H8O/c29-23-13-11-20(12-14-23)17-24-25(30)15-16-27(18-21-7-3-1-4-8-21)26(31)28(24)19-22-9-5-2-6-10-22;1-6-2-4-7(8)5-3-6/h1-14,24-25,29-30H,15-19H2;2-5,8H,1H3
InChIKeyAVOBCWAUEZJTEW-UHFFFAOYSA-N
MW524.66 g/mol
LogP5.89
Rot. Bonds6

About 1,3-dibenzyl-5-hydroxy-4-[(4-hydroxyphenyl)methyl]-1,3-diazepan-2-one;4-methylphenol

1,3-dibenzyl-5-hydroxy-4-[(4-hydroxyphenyl)methyl]-1,3-diazepan-2-one;4-methylphenol (PubChem CID 142959508) has the molecular formula C33H36N2O4 and a molecular weight of 524.66 g/mol. Its IUPAC name is 1,3-dibenzyl-5-hydroxy-4-[(4-hydroxyphenyl)methyl]-1,3-diazepan-2-one;4-methylphenol.

Molecular Properties

Compound Name1,3-dibenzyl-5-hydroxy-4-[(4-hydroxyphenyl)methyl]-1,3-diazepan-2-one;4-methylphenol
PubChem CID142959508
Molecular FormulaC33H36N2O4
Molecular Weight524.66 g/mol
Exact Mass524.27
IUPAC Name1,3-dibenzyl-5-hydroxy-4-[(4-hydroxyphenyl)methyl]-1,3-diazepan-2-one;4-methylphenol
SMILESCc1ccc(O)cc1.O=C1N(Cc2ccccc2)CCC(O)C(Cc2ccc(O)cc2)N1Cc1ccccc1
InChIInChI=1S/C26H28N2O3.C7H8O/c29-23-13-11-20(12-14-23)17-24-25(30)15-16-27(18-21-7-3-1-4-8-21)26(31)28(24)19-22-9-5-2-6-10-22;1-6-2-4-7(8)5-3-6/h1-14,24-25,29-30H,15-19H2;2-5,8H,1H3
InChIKeyAVOBCWAUEZJTEW-UHFFFAOYSA-N
XLogP5.89
TPSA84.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.66
LogP ≤ 55.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1,4-dibenzyl-3-(cyclohepta-1,3,6-trien-1-ylmethyl)-5-hydroxy-1,3-diazepan-2-one
CID 143297131
1-benzyl-3-[(4-methylphenyl)methyl]pyrrolidin-2-one
CID 59741196
1,4-dibenzyl-3-(cyclohepta-1,3,6-trien-1-ylmethyl)-5-hydroxy-1,3-diazepan-2-one;ethane;ethyl 2-[(4-methylphenoxy)methyl-phenoxyphosphanyl]oxyacetate
CID 143297130
(2R,8S,9S)-4,6-dibenzyl-8,9-dihydroxy-7-[(4-hydroxyphenyl)methyl]-2-phenyl-4,6-diazaspiro[2.6]nonan-5-one
CID 142824004
(3S)-3-hydroxy-1-[(4-methylphenyl)methyl]pyrrolidin-2-one
CID 118207331
4-benzyl-1-[(4-methylphenyl)methyl]piperidine
CID 3498504
4-benzyl-2-[(4-methylphenyl)methyl]morpholin-3-one
CID 142864915
1-benzyl-3-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione
CID 59324773
(4S,5R)-1-benzyl-4-hydroxy-5-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 134850808
(3S)-3-[3-(4-hydroxyphenyl)azetidin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one
CID 118207585
(5S,6R)-5-benzyl-1-(cyclohexylmethyl)-6-hydroxy-2,4-bis[(4-methoxyphenyl)methyl]-1,2,4-triazepan-3-one
CID 57103885
3-[(4-methylphenyl)methyl]-1-(2-phenylethyl)pyrrolidin-2-one
CID 59741259

Frequently Asked Questions

What is the IUPAC name of 1,3-dibenzyl-5-hydroxy-4-[(4-hydroxyphenyl)methyl]-1,3-diazepan-2-one;4-methylphenol?
The IUPAC name of 1,3-dibenzyl-5-hydroxy-4-[(4-hydroxyphenyl)methyl]-1,3-diazepan-2-one;4-methylphenol (CID 142959508) is 1,3-dibenzyl-5-hydroxy-4-[(4-hydroxyphenyl)methyl]-1,3-diazepan-2-one;4-methylphenol.
What is the SMILES notation for 1,3-dibenzyl-5-hydroxy-4-[(4-hydroxyphenyl)methyl]-1,3-diazepan-2-one;4-methylphenol?
The canonical SMILES for 1,3-dibenzyl-5-hydroxy-4-[(4-hydroxyphenyl)methyl]-1,3-diazepan-2-one;4-methylphenol is Cc1ccc(O)cc1.O=C1N(Cc2ccccc2)CCC(O)C(Cc2ccc(O)cc2)N1Cc1ccccc1.
What is the InChIKey of 1,3-dibenzyl-5-hydroxy-4-[(4-hydroxyphenyl)methyl]-1,3-diazepan-2-one;4-methylphenol?
The InChIKey is AVOBCWAUEZJTEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O3.C7H8O/c29-23-13-11-20(12-14-23)17-24-25(30)15-16-27(18-21-7-3-1-4-8-21)26(31)28(24)19-22-9-5-2-6-10-22;1-6-2-4-7(8)5-3-6/h1-14,24-25,29-30H,15-19H2;2-5,8H,1H3.
What are the key properties of 1,3-dibenzyl-5-hydroxy-4-[(4-hydroxyphenyl)methyl]-1,3-diazepan-2-one;4-methylphenol?
1,3-dibenzyl-5-hydroxy-4-[(4-hydroxyphenyl)methyl]-1,3-diazepan-2-one;4-methylphenol has a molecular weight of 524.66 g/mol, XLogP of 5.89, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibenzyl-5-hydroxy-4-[(4-hydroxyphenyl)methyl]-1,3-diazepan-2-one;4-methylphenol is sourced from PubChem (CID 142959508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).