1,5-bis[(2-hydroxy-3,5-dimethylphenyl)methyl]-1,5-diazocane-2,6-dione

C24H30N2O4 — CID 14960384

IUPAC1,5-bis[(2-hydroxy-3,5-dimethylphenyl)methyl]-1,5-diazocane-2,6-dione
SMILESCc1cc(C)c(O)c(CN2CCC(=O)N(Cc3cc(C)cc(C)c3O)CCC2=O)c1
InChIInChI=1S/C24H30N2O4/c1-15-9-17(3)23(29)19(11-15)13-25-7-5-22(28)26(8-6-21(25)27)14-20-12-16(2)10-18(4)24(20)30/h9-12,29-30H,5-8,13-14H2,1-4H3
InChIKeyDQGGHVHGYDIAPT-UHFFFAOYSA-N
MW410.51 g/mol
LogP3.48
Rot. Bonds4

About 1,5-bis[(2-hydroxy-3,5-dimethylphenyl)methyl]-1,5-diazocane-2,6-dione

1,5-bis[(2-hydroxy-3,5-dimethylphenyl)methyl]-1,5-diazocane-2,6-dione (PubChem CID 14960384) has the molecular formula C24H30N2O4 and a molecular weight of 410.51 g/mol. Its IUPAC name is 1,5-bis[(2-hydroxy-3,5-dimethylphenyl)methyl]-1,5-diazocane-2,6-dione.

Molecular Properties

Compound Name1,5-bis[(2-hydroxy-3,5-dimethylphenyl)methyl]-1,5-diazocane-2,6-dione
PubChem CID14960384
Molecular FormulaC24H30N2O4
Molecular Weight410.51 g/mol
Exact Mass410.22
IUPAC Name1,5-bis[(2-hydroxy-3,5-dimethylphenyl)methyl]-1,5-diazocane-2,6-dione
SMILESCc1cc(C)c(O)c(CN2CCC(=O)N(Cc3cc(C)cc(C)c3O)CCC2=O)c1
InChIInChI=1S/C24H30N2O4/c1-15-9-17(3)23(29)19(11-15)13-25-7-5-22(28)26(8-6-21(25)27)14-20-12-16(2)10-18(4)24(20)30/h9-12,29-30H,5-8,13-14H2,1-4H3
InChIKeyDQGGHVHGYDIAPT-UHFFFAOYSA-N
XLogP3.48
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 102175536
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1-[(2-hydroxy-3-methylphenyl)methyl]azepan-2-one
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1-[(2,3-difluoro-5-methylphenyl)methyl]pyrrolidin-2-one
CID 171519880
2,4-dimethyl-6-[[6,14,17-tris[(2-hydroxy-3,5-dimethylphenyl)methyl]-3,6,14,17,23,24-hexazatricyclo[17.3.1.18,12]tetracosa-1(23),8(24),9,11,19,21-hexaen-3-yl]methyl]phenol
CID 10509811
2,5-bis[(2-hydroxy-3,5-dimethylphenyl)methyl]benzene-1,4-diol
CID 58625699
2-[(4-hydroxy-3,5-dimethylphenyl)methyl]-4,6-dimethylphenol
CID 21282731
(2-hydroxy-3,5-dimethylphenyl)methanesulfonyl chloride
CID 117341424
1,3-bis[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl]imidazolidin-2-one
CID 139995346
3-[[4,7-bis[(3-formyl-2-hydroxy-5-methylphenyl)methyl]-1,4,7-triazonan-1-yl]methyl]-2-hydroxy-5-methylbenzaldehyde
CID 170744084
1-[(3,5-dimethylphenyl)methyl]-1,4-diazepane-2,5-dione
CID 64884559
1-[(2-methylphenyl)methyl]piperidine-2,4-dione
CID 79515595

Frequently Asked Questions

What is the IUPAC name of 1,5-bis[(2-hydroxy-3,5-dimethylphenyl)methyl]-1,5-diazocane-2,6-dione?
The IUPAC name of 1,5-bis[(2-hydroxy-3,5-dimethylphenyl)methyl]-1,5-diazocane-2,6-dione (CID 14960384) is 1,5-bis[(2-hydroxy-3,5-dimethylphenyl)methyl]-1,5-diazocane-2,6-dione.
What is the SMILES notation for 1,5-bis[(2-hydroxy-3,5-dimethylphenyl)methyl]-1,5-diazocane-2,6-dione?
The canonical SMILES for 1,5-bis[(2-hydroxy-3,5-dimethylphenyl)methyl]-1,5-diazocane-2,6-dione is Cc1cc(C)c(O)c(CN2CCC(=O)N(Cc3cc(C)cc(C)c3O)CCC2=O)c1.
What is the InChIKey of 1,5-bis[(2-hydroxy-3,5-dimethylphenyl)methyl]-1,5-diazocane-2,6-dione?
The InChIKey is DQGGHVHGYDIAPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O4/c1-15-9-17(3)23(29)19(11-15)13-25-7-5-22(28)26(8-6-21(25)27)14-20-12-16(2)10-18(4)24(20)30/h9-12,29-30H,5-8,13-14H2,1-4H3.
What are the key properties of 1,5-bis[(2-hydroxy-3,5-dimethylphenyl)methyl]-1,5-diazocane-2,6-dione?
1,5-bis[(2-hydroxy-3,5-dimethylphenyl)methyl]-1,5-diazocane-2,6-dione has a molecular weight of 410.51 g/mol, XLogP of 3.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis[(2-hydroxy-3,5-dimethylphenyl)methyl]-1,5-diazocane-2,6-dione is sourced from PubChem (CID 14960384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).