1,4-bis[5-(3,4,5-trimethoxyphenyl)pentyl]-5H-1,4-diazepine

C33H48N2O6 — CID 71305037

IUPAC1,4-bis[5-(3,4,5-trimethoxyphenyl)pentyl]-5H-1,4-diazepine
SMILESCOc1cc(CCCCCN2C=CCN(CCCCCc3cc(OC)c(OC)c(OC)c3)C=C2)cc(OC)c1OC
InChIInChI=1S/C33H48N2O6/c1-36-28-22-26(23-29(37-2)32(28)40-5)14-9-7-11-16-34-18-13-19-35(21-20-34)17-12-8-10-15-27-24-30(38-3)33(41-6)31(25-27)39-4/h13,18,20-25H,7-12,14-17,19H2,1-6H3
InChIKeyQSWFBQRVARTDBJ-UHFFFAOYSA-N
MW568.76 g/mol
LogP6.47
Rot. Bonds18

About 1,4-bis[5-(3,4,5-trimethoxyphenyl)pentyl]-5H-1,4-diazepine

1,4-bis[5-(3,4,5-trimethoxyphenyl)pentyl]-5H-1,4-diazepine (PubChem CID 71305037) has the molecular formula C33H48N2O6 and a molecular weight of 568.76 g/mol. Its IUPAC name is 1,4-bis[5-(3,4,5-trimethoxyphenyl)pentyl]-5H-1,4-diazepine.

Molecular Properties

Compound Name1,4-bis[5-(3,4,5-trimethoxyphenyl)pentyl]-5H-1,4-diazepine
PubChem CID71305037
Molecular FormulaC33H48N2O6
Molecular Weight568.76 g/mol
Exact Mass568.35
IUPAC Name1,4-bis[5-(3,4,5-trimethoxyphenyl)pentyl]-5H-1,4-diazepine
SMILESCOc1cc(CCCCCN2C=CCN(CCCCCc3cc(OC)c(OC)c(OC)c3)C=C2)cc(OC)c1OC
InChIInChI=1S/C33H48N2O6/c1-36-28-22-26(23-29(37-2)32(28)40-5)14-9-7-11-16-34-18-13-19-35(21-20-34)17-12-8-10-15-27-24-30(38-3)33(41-6)31(25-27)39-4/h13,18,20-25H,7-12,14-17,19H2,1-6H3
InChIKeyQSWFBQRVARTDBJ-UHFFFAOYSA-N
XLogP6.47
TPSA61.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.76
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1,4-bis[5-(3,4,5-trimethoxyphenyl)pentyl]-1,4-diazepane
CID 15227840
5-(10-bromodecyl)-1,2,3-trimethoxybenzene
CID 156501832
1-[2-(3,4,5-trimethoxyphenyl)ethyl]-2,5-dihydropyrrole;hydrochloride
CID 3046364
1-methyl-4-[3-(3,4,5-trimethoxyphenyl)propyl]piperazine
CID 170862320
5-(3-iodopropyl)-1,2,3-trimethoxybenzene
CID 10640570
5-[2-(3,4,5-trimethoxyphenyl)ethyl]benzene-1,2,3-triol
CID 172870541
5-(3,4,5-trimethoxyphenyl)pentan-2-one
CID 10610814
5-heptadecyl-2,3-dimethoxyphenol
CID 11794867
1-methyl-4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazine;dihydrochloride
CID 3070229
2-(3,4,5-trimethoxyphenyl)ethylsilane
CID 175460216
2-(3,4,5-trimethoxyphenyl)ethylazanium
CID 6918993
1-[3-(3-fluoro-4,5-dimethoxyphenyl)propyl]azetidine;methanol
CID 144811327

Frequently Asked Questions

What is the IUPAC name of 1,4-bis[5-(3,4,5-trimethoxyphenyl)pentyl]-5H-1,4-diazepine?
The IUPAC name of 1,4-bis[5-(3,4,5-trimethoxyphenyl)pentyl]-5H-1,4-diazepine (CID 71305037) is 1,4-bis[5-(3,4,5-trimethoxyphenyl)pentyl]-5H-1,4-diazepine.
What is the SMILES notation for 1,4-bis[5-(3,4,5-trimethoxyphenyl)pentyl]-5H-1,4-diazepine?
The canonical SMILES for 1,4-bis[5-(3,4,5-trimethoxyphenyl)pentyl]-5H-1,4-diazepine is COc1cc(CCCCCN2C=CCN(CCCCCc3cc(OC)c(OC)c(OC)c3)C=C2)cc(OC)c1OC.
What is the InChIKey of 1,4-bis[5-(3,4,5-trimethoxyphenyl)pentyl]-5H-1,4-diazepine?
The InChIKey is QSWFBQRVARTDBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48N2O6/c1-36-28-22-26(23-29(37-2)32(28)40-5)14-9-7-11-16-34-18-13-19-35(21-20-34)17-12-8-10-15-27-24-30(38-3)33(41-6)31(25-27)39-4/h13,18,20-25H,7-12,14-17,19H2,1-6H3.
What are the key properties of 1,4-bis[5-(3,4,5-trimethoxyphenyl)pentyl]-5H-1,4-diazepine?
1,4-bis[5-(3,4,5-trimethoxyphenyl)pentyl]-5H-1,4-diazepine has a molecular weight of 568.76 g/mol, XLogP of 6.47, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[5-(3,4,5-trimethoxyphenyl)pentyl]-5H-1,4-diazepine is sourced from PubChem (CID 71305037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).