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

C33H52N2O6 — CID 15227840

IUPAC1,4-bis[5-(3,4,5-trimethoxyphenyl)pentyl]-1,4-diazepane
SMILESCOc1cc(CCCCCN2CCCN(CCCCCc3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1OC
InChIInChI=1S/C33H52N2O6/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/h22-25H,7-21H2,1-6H3
InChIKeyVOUJHNQTTYQAEK-UHFFFAOYSA-N
MW572.79 g/mol
LogP5.87
Rot. Bonds18

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

1,4-bis[5-(3,4,5-trimethoxyphenyl)pentyl]-1,4-diazepane (PubChem CID 15227840) has the molecular formula C33H52N2O6 and a molecular weight of 572.79 g/mol. Its IUPAC name is 1,4-bis[5-(3,4,5-trimethoxyphenyl)pentyl]-1,4-diazepane.

Molecular Properties

Compound Name1,4-bis[5-(3,4,5-trimethoxyphenyl)pentyl]-1,4-diazepane
PubChem CID15227840
Molecular FormulaC33H52N2O6
Molecular Weight572.79 g/mol
Exact Mass572.38
IUPAC Name1,4-bis[5-(3,4,5-trimethoxyphenyl)pentyl]-1,4-diazepane
SMILESCOc1cc(CCCCCN2CCCN(CCCCCc3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1OC
InChIInChI=1S/C33H52N2O6/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/h22-25H,7-21H2,1-6H3
InChIKeyVOUJHNQTTYQAEK-UHFFFAOYSA-N
XLogP5.87
TPSA61.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.79
LogP ≤ 55.87
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-methyl-4-[3-(3,4,5-trimethoxyphenyl)propyl]piperazine
CID 170862320
1-[3-(3-fluoro-4,5-dimethoxyphenyl)propyl]azetidine;methanol
CID 144811327
1-methyl-4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazine;dihydrochloride
CID 3070229
3,4,5-trimethoxy-N-[3-[4-[3-(3,4,5-trimethoxyanilino)propyl]-1,4-diazepan-1-yl]propyl]aniline
CID 15728776
5-(10-bromodecyl)-1,2,3-trimethoxybenzene
CID 156501832
2,3-dimethoxy-5-(2-piperidin-1-ylethyl)phenol
CID 174530545
1-[3-(3-fluoro-5-methoxy-4-propan-2-yloxyphenyl)propyl]pyrrolidine
CID 144811313
(E)-6-[4-[(E)-4-oxo-6-(3,4,5-trimethoxyphenyl)hex-5-enyl]-1,4-diazepan-1-yl]-1-(3,4,5-trimethoxyphenyl)hex-1-en-3-one
CID 71502335
3,4,5-trimethoxy-N-[3-[4-[3-[(3,4,5-trimethoxyphenyl)sulfonylamino]propyl]-1,4-diazepan-1-yl]propyl]benzenesulfonamide
CID 15728778
1-methyl-4-[2-[(3,4,5-trimethoxyphenyl)methoxy]ethyl]piperazine
CID 134105359
2,3-dimethoxy-5-[3-(4-methylpiperidin-1-yl)propyl]aniline
CID 82070771
1,4-bis[5-(3,4,5-trimethoxyphenyl)pentyl]-5H-1,4-diazepine
CID 71305037

Frequently Asked Questions

What is the IUPAC name of 1,4-bis[5-(3,4,5-trimethoxyphenyl)pentyl]-1,4-diazepane?
The IUPAC name of 1,4-bis[5-(3,4,5-trimethoxyphenyl)pentyl]-1,4-diazepane (CID 15227840) is 1,4-bis[5-(3,4,5-trimethoxyphenyl)pentyl]-1,4-diazepane.
What is the SMILES notation for 1,4-bis[5-(3,4,5-trimethoxyphenyl)pentyl]-1,4-diazepane?
The canonical SMILES for 1,4-bis[5-(3,4,5-trimethoxyphenyl)pentyl]-1,4-diazepane is COc1cc(CCCCCN2CCCN(CCCCCc3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1OC.
What is the InChIKey of 1,4-bis[5-(3,4,5-trimethoxyphenyl)pentyl]-1,4-diazepane?
The InChIKey is VOUJHNQTTYQAEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H52N2O6/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/h22-25H,7-21H2,1-6H3.
What are the key properties of 1,4-bis[5-(3,4,5-trimethoxyphenyl)pentyl]-1,4-diazepane?
1,4-bis[5-(3,4,5-trimethoxyphenyl)pentyl]-1,4-diazepane has a molecular weight of 572.79 g/mol, XLogP of 5.87, 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]-1,4-diazepane is sourced from PubChem (CID 15227840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).