N'-(1,2,3,4-tetrahydroacridin-9-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]heptane-1,7-diamine

C30H41N3O3 — CID 53321797

IUPACN'-(1,2,3,4-tetrahydroacridin-9-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]heptane-1,7-diamine
SMILESCOc1cc(CNCCCCCCCNc2c3c(nc4ccccc24)CCCC3)cc(OC)c1OC
InChIInChI=1S/C30H41N3O3/c1-34-27-19-22(20-28(35-2)30(27)36-3)21-31-17-11-5-4-6-12-18-32-29-23-13-7-9-15-25(23)33-26-16-10-8-14-24(26)29/h7,9,13,15,19-20,31H,4-6,8,10-12,14,16-18,21H2,1-3H3,(H,32,33)
InChIKeyZSNZMSCAMORENU-UHFFFAOYSA-N
MW491.68 g/mol
LogP6.29
Rot. Bonds14

About N'-(1,2,3,4-tetrahydroacridin-9-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]heptane-1,7-diamine

N'-(1,2,3,4-tetrahydroacridin-9-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]heptane-1,7-diamine (PubChem CID 53321797) has the molecular formula C30H41N3O3 and a molecular weight of 491.68 g/mol. Its IUPAC name is N'-(1,2,3,4-tetrahydroacridin-9-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]heptane-1,7-diamine.

Molecular Properties

Compound NameN'-(1,2,3,4-tetrahydroacridin-9-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]heptane-1,7-diamine
PubChem CID53321797
Molecular FormulaC30H41N3O3
Molecular Weight491.68 g/mol
Exact Mass491.31
IUPAC NameN'-(1,2,3,4-tetrahydroacridin-9-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]heptane-1,7-diamine
SMILESCOc1cc(CNCCCCCCCNc2c3c(nc4ccccc24)CCCC3)cc(OC)c1OC
InChIInChI=1S/C30H41N3O3/c1-34-27-19-22(20-28(35-2)30(27)36-3)21-31-17-11-5-4-6-12-18-32-29-23-13-7-9-15-25(23)33-26-16-10-8-14-24(26)29/h7,9,13,15,19-20,31H,4-6,8,10-12,14,16-18,21H2,1-3H3,(H,32,33)
InChIKeyZSNZMSCAMORENU-UHFFFAOYSA-N
XLogP6.29
TPSA64.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.68
LogP ≤ 56.29
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]heptane-1,7-diamine?
The IUPAC name of N'-(1,2,3,4-tetrahydroacridin-9-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]heptane-1,7-diamine (CID 53321797) is N'-(1,2,3,4-tetrahydroacridin-9-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]heptane-1,7-diamine.
What is the SMILES notation for N'-(1,2,3,4-tetrahydroacridin-9-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]heptane-1,7-diamine?
The canonical SMILES for N'-(1,2,3,4-tetrahydroacridin-9-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]heptane-1,7-diamine is COc1cc(CNCCCCCCCNc2c3c(nc4ccccc24)CCCC3)cc(OC)c1OC.
What is the InChIKey of N'-(1,2,3,4-tetrahydroacridin-9-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]heptane-1,7-diamine?
The InChIKey is ZSNZMSCAMORENU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N3O3/c1-34-27-19-22(20-28(35-2)30(27)36-3)21-31-17-11-5-4-6-12-18-32-29-23-13-7-9-15-25(23)33-26-16-10-8-14-24(26)29/h7,9,13,15,19-20,31H,4-6,8,10-12,14,16-18,21H2,1-3H3,(H,32,33).
What are the key properties of N'-(1,2,3,4-tetrahydroacridin-9-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]heptane-1,7-diamine?
N'-(1,2,3,4-tetrahydroacridin-9-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]heptane-1,7-diamine has a molecular weight of 491.68 g/mol, XLogP of 6.29, 14 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]heptane-1,7-diamine is sourced from PubChem (CID 53321797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).