N'-[(1R)-1-(3,4-dibutoxyphenyl)ethyl]-N-(3,3-diphenylpropyl)propane-1,3-diamine

C34H48N2O2 — CID 5496861

IUPACN'-[(1R)-1-(3,4-dibutoxyphenyl)ethyl]-N-(3,3-diphenylpropyl)propane-1,3-diamine
SMILESCCCCOc1ccc([C@@H](C)NCCCNCCC(c2ccccc2)c2ccccc2)cc1OCCCC
InChIInChI=1S/C34H48N2O2/c1-4-6-25-37-33-20-19-31(27-34(33)38-26-7-5-2)28(3)36-23-14-22-35-24-21-32(29-15-10-8-11-16-29)30-17-12-9-13-18-30/h8-13,15-20,27-28,32,35-36H,4-7,14,21-26H2,1-3H3/t28-/m1/s1
InChIKeyVSFIKHFVWBEFKU-MUUNZHRXSA-N
MW516.77 g/mol
LogP7.90
Rot. Bonds19

About N'-[(1R)-1-(3,4-dibutoxyphenyl)ethyl]-N-(3,3-diphenylpropyl)propane-1,3-diamine

N'-[(1R)-1-(3,4-dibutoxyphenyl)ethyl]-N-(3,3-diphenylpropyl)propane-1,3-diamine (PubChem CID 5496861) has the molecular formula C34H48N2O2 and a molecular weight of 516.77 g/mol. Its IUPAC name is N'-[(1R)-1-(3,4-dibutoxyphenyl)ethyl]-N-(3,3-diphenylpropyl)propane-1,3-diamine.

Molecular Properties

Compound NameN'-[(1R)-1-(3,4-dibutoxyphenyl)ethyl]-N-(3,3-diphenylpropyl)propane-1,3-diamine
PubChem CID5496861
Molecular FormulaC34H48N2O2
Molecular Weight516.77 g/mol
Exact Mass516.37
IUPAC NameN'-[(1R)-1-(3,4-dibutoxyphenyl)ethyl]-N-(3,3-diphenylpropyl)propane-1,3-diamine
SMILESCCCCOc1ccc([C@@H](C)NCCCNCCC(c2ccccc2)c2ccccc2)cc1OCCCC
InChIInChI=1S/C34H48N2O2/c1-4-6-25-37-33-20-19-31(27-34(33)38-26-7-5-2)28(3)36-23-14-22-35-24-21-32(29-15-10-8-11-16-29)30-17-12-9-13-18-30/h8-13,15-20,27-28,32,35-36H,4-7,14,21-26H2,1-3H3/t28-/m1/s1
InChIKeyVSFIKHFVWBEFKU-MUUNZHRXSA-N
XLogP7.90
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.77
LogP ≤ 57.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N'-[(1R)-1-(3,4-dibutoxyphenyl)ethyl]-N-(3,3-diphenylpropyl)propane-1,3-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N'-[(1R)-1-(3,4-dibutoxyphenyl)ethyl]-N-(3,3-diphenylpropyl)propane-1,3-diamine?
The IUPAC name of N'-[(1R)-1-(3,4-dibutoxyphenyl)ethyl]-N-(3,3-diphenylpropyl)propane-1,3-diamine (CID 5496861) is N'-[(1R)-1-(3,4-dibutoxyphenyl)ethyl]-N-(3,3-diphenylpropyl)propane-1,3-diamine.
What is the SMILES notation for N'-[(1R)-1-(3,4-dibutoxyphenyl)ethyl]-N-(3,3-diphenylpropyl)propane-1,3-diamine?
The canonical SMILES for N'-[(1R)-1-(3,4-dibutoxyphenyl)ethyl]-N-(3,3-diphenylpropyl)propane-1,3-diamine is CCCCOc1ccc([C@@H](C)NCCCNCCC(c2ccccc2)c2ccccc2)cc1OCCCC.
What is the InChIKey of N'-[(1R)-1-(3,4-dibutoxyphenyl)ethyl]-N-(3,3-diphenylpropyl)propane-1,3-diamine?
The InChIKey is VSFIKHFVWBEFKU-MUUNZHRXSA-N. The full InChI is InChI=1S/C34H48N2O2/c1-4-6-25-37-33-20-19-31(27-34(33)38-26-7-5-2)28(3)36-23-14-22-35-24-21-32(29-15-10-8-11-16-29)30-17-12-9-13-18-30/h8-13,15-20,27-28,32,35-36H,4-7,14,21-26H2,1-3H3/t28-/m1/s1.
What are the key properties of N'-[(1R)-1-(3,4-dibutoxyphenyl)ethyl]-N-(3,3-diphenylpropyl)propane-1,3-diamine?
N'-[(1R)-1-(3,4-dibutoxyphenyl)ethyl]-N-(3,3-diphenylpropyl)propane-1,3-diamine has a molecular weight of 516.77 g/mol, XLogP of 7.90, 19 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1R)-1-(3,4-dibutoxyphenyl)ethyl]-N-(3,3-diphenylpropyl)propane-1,3-diamine is sourced from PubChem (CID 5496861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).