3,4,5-trimethoxy-N-[3-[4-[3-(3,4,5-trimethoxyanilino)propyl]-1,4-diazepan-1-yl]propyl]aniline

C29H46N4O6 — CID 15728776

IUPAC3,4,5-trimethoxy-N-[3-[4-[3-(3,4,5-trimethoxyanilino)propyl]-1,4-diazepan-1-yl]propyl]aniline
SMILESCOc1cc(NCCCN2CCCN(CCCNc3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1OC
InChIInChI=1S/C29H46N4O6/c1-34-24-18-22(19-25(35-2)28(24)38-5)30-10-7-12-32-14-9-15-33(17-16-32)13-8-11-31-23-20-26(36-3)29(39-6)27(21-23)37-4/h18-21,30-31H,7-17H2,1-6H3
InChIKeyYDVAIVKJEJNLJJ-UHFFFAOYSA-N
MW546.71 g/mol
LogP4.05
Rot. Bonds16

About 3,4,5-trimethoxy-N-[3-[4-[3-(3,4,5-trimethoxyanilino)propyl]-1,4-diazepan-1-yl]propyl]aniline

3,4,5-trimethoxy-N-[3-[4-[3-(3,4,5-trimethoxyanilino)propyl]-1,4-diazepan-1-yl]propyl]aniline (PubChem CID 15728776) has the molecular formula C29H46N4O6 and a molecular weight of 546.71 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-[3-[4-[3-(3,4,5-trimethoxyanilino)propyl]-1,4-diazepan-1-yl]propyl]aniline.

Molecular Properties

Compound Name3,4,5-trimethoxy-N-[3-[4-[3-(3,4,5-trimethoxyanilino)propyl]-1,4-diazepan-1-yl]propyl]aniline
PubChem CID15728776
Molecular FormulaC29H46N4O6
Molecular Weight546.71 g/mol
Exact Mass546.34
IUPAC Name3,4,5-trimethoxy-N-[3-[4-[3-(3,4,5-trimethoxyanilino)propyl]-1,4-diazepan-1-yl]propyl]aniline
SMILESCOc1cc(NCCCN2CCCN(CCCNc3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1OC
InChIInChI=1S/C29H46N4O6/c1-34-24-18-22(19-25(35-2)28(24)38-5)30-10-7-12-32-14-9-15-33(17-16-32)13-8-11-31-23-20-26(36-3)29(39-6)27(21-23)37-4/h18-21,30-31H,7-17H2,1-6H3
InChIKeyYDVAIVKJEJNLJJ-UHFFFAOYSA-N
XLogP4.05
TPSA85.92 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.71
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3,4-dimethoxy-N-(3-piperidin-1-ylpropyl)aniline
CID 82093802
3,4,5-trimethoxy-N-[3-[4-[3-[(3,4,5-trimethoxyphenyl)sulfonylamino]propyl]-1,4-diazepan-1-yl]propyl]benzenesulfonamide
CID 15728778
1,4-bis[5-(3,4,5-trimethoxyphenyl)pentyl]-1,4-diazepane
CID 15227840
3-(3,4,5-trimethoxyanilino)propane-1-thiol
CID 115224657
N-(3-imidazol-1-ylpropyl)-3,4,5-trimethoxyaniline
CID 61494818
1-[3-(3-fluoro-4,5-dimethoxyphenyl)propyl]azetidine;methanol
CID 144811327
N-cyclopropyl-N'-(3,4,5-trimethoxyphenyl)ethane-1,2-diamine
CID 115206789
2-(3,4,5-trimethoxyanilino)ethanol
CID 28571961
2,4-dimethoxy-N-(3-piperidin-1-ylpropyl)aniline
CID 82093801
3,4,5-trimethoxy-N-[3-(2-methoxyethoxy)propyl]aniline
CID 103409297
1-methyl-4-[3-(3,4,5-trimethoxyphenyl)propyl]piperazine
CID 170862320
(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

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-N-[3-[4-[3-(3,4,5-trimethoxyanilino)propyl]-1,4-diazepan-1-yl]propyl]aniline?
The IUPAC name of 3,4,5-trimethoxy-N-[3-[4-[3-(3,4,5-trimethoxyanilino)propyl]-1,4-diazepan-1-yl]propyl]aniline (CID 15728776) is 3,4,5-trimethoxy-N-[3-[4-[3-(3,4,5-trimethoxyanilino)propyl]-1,4-diazepan-1-yl]propyl]aniline.
What is the SMILES notation for 3,4,5-trimethoxy-N-[3-[4-[3-(3,4,5-trimethoxyanilino)propyl]-1,4-diazepan-1-yl]propyl]aniline?
The canonical SMILES for 3,4,5-trimethoxy-N-[3-[4-[3-(3,4,5-trimethoxyanilino)propyl]-1,4-diazepan-1-yl]propyl]aniline is COc1cc(NCCCN2CCCN(CCCNc3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1OC.
What is the InChIKey of 3,4,5-trimethoxy-N-[3-[4-[3-(3,4,5-trimethoxyanilino)propyl]-1,4-diazepan-1-yl]propyl]aniline?
The InChIKey is YDVAIVKJEJNLJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46N4O6/c1-34-24-18-22(19-25(35-2)28(24)38-5)30-10-7-12-32-14-9-15-33(17-16-32)13-8-11-31-23-20-26(36-3)29(39-6)27(21-23)37-4/h18-21,30-31H,7-17H2,1-6H3.
What are the key properties of 3,4,5-trimethoxy-N-[3-[4-[3-(3,4,5-trimethoxyanilino)propyl]-1,4-diazepan-1-yl]propyl]aniline?
3,4,5-trimethoxy-N-[3-[4-[3-(3,4,5-trimethoxyanilino)propyl]-1,4-diazepan-1-yl]propyl]aniline has a molecular weight of 546.71 g/mol, XLogP of 4.05, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethoxy-N-[3-[4-[3-(3,4,5-trimethoxyanilino)propyl]-1,4-diazepan-1-yl]propyl]aniline is sourced from PubChem (CID 15728776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).