N'-(1,2,3,4-tetrahydroacridin-9-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]hexane-1,6-diamine

C29H39N3O3 — CID 51346907

IUPACN'-(1,2,3,4-tetrahydroacridin-9-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]hexane-1,6-diamine
SMILESCOc1cc(CNCCCCCCNc2c3c(nc4ccccc24)CCCC3)cc(OC)c1OC
InChIInChI=1S/C29H39N3O3/c1-33-26-18-21(19-27(34-2)29(26)35-3)20-30-16-10-4-5-11-17-31-28-22-12-6-8-14-24(22)32-25-15-9-7-13-23(25)28/h6,8,12,14,18-19,30H,4-5,7,9-11,13,15-17,20H2,1-3H3,(H,31,32)
InChIKeyWVJVDZJPKDCAPJ-UHFFFAOYSA-N
MW477.65 g/mol
LogP5.90
Rot. Bonds13

About N'-(1,2,3,4-tetrahydroacridin-9-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]hexane-1,6-diamine

N'-(1,2,3,4-tetrahydroacridin-9-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]hexane-1,6-diamine (PubChem CID 51346907) has the molecular formula C29H39N3O3 and a molecular weight of 477.65 g/mol. Its IUPAC name is N'-(1,2,3,4-tetrahydroacridin-9-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]hexane-1,6-diamine.

Molecular Properties

Compound NameN'-(1,2,3,4-tetrahydroacridin-9-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]hexane-1,6-diamine
PubChem CID51346907
Molecular FormulaC29H39N3O3
Molecular Weight477.65 g/mol
Exact Mass477.30
IUPAC NameN'-(1,2,3,4-tetrahydroacridin-9-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]hexane-1,6-diamine
SMILESCOc1cc(CNCCCCCCNc2c3c(nc4ccccc24)CCCC3)cc(OC)c1OC
InChIInChI=1S/C29H39N3O3/c1-33-26-18-21(19-27(34-2)29(26)35-3)20-30-16-10-4-5-11-17-31-28-22-12-6-8-14-24(22)32-25-15-9-7-13-23(25)28/h6,8,12,14,18-19,30H,4-5,7,9-11,13,15-17,20H2,1-3H3,(H,31,32)
InChIKeyWVJVDZJPKDCAPJ-UHFFFAOYSA-N
XLogP5.90
TPSA64.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.65
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-(1,2,3,4-tetrahydroacridin-9-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]hexane-1,6-diamine?
The IUPAC name of N'-(1,2,3,4-tetrahydroacridin-9-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]hexane-1,6-diamine (CID 51346907) is N'-(1,2,3,4-tetrahydroacridin-9-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]hexane-1,6-diamine.
What is the SMILES notation for N'-(1,2,3,4-tetrahydroacridin-9-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]hexane-1,6-diamine?
The canonical SMILES for N'-(1,2,3,4-tetrahydroacridin-9-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]hexane-1,6-diamine is COc1cc(CNCCCCCCNc2c3c(nc4ccccc24)CCCC3)cc(OC)c1OC.
What is the InChIKey of N'-(1,2,3,4-tetrahydroacridin-9-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]hexane-1,6-diamine?
The InChIKey is WVJVDZJPKDCAPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O3/c1-33-26-18-21(19-27(34-2)29(26)35-3)20-30-16-10-4-5-11-17-31-28-22-12-6-8-14-24(22)32-25-15-9-7-13-23(25)28/h6,8,12,14,18-19,30H,4-5,7,9-11,13,15-17,20H2,1-3H3,(H,31,32).
What are the key properties of N'-(1,2,3,4-tetrahydroacridin-9-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]hexane-1,6-diamine?
N'-(1,2,3,4-tetrahydroacridin-9-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]hexane-1,6-diamine has a molecular weight of 477.65 g/mol, XLogP of 5.90, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1,2,3,4-tetrahydroacridin-9-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]hexane-1,6-diamine is sourced from PubChem (CID 51346907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).