3-[3-[(3,4-dimethoxyphenyl)methyl-(2,2-diphenylethyl)amino]propoxy]benzamide

C33H36N2O4 — CID 10118997

IUPAC3-[3-[(3,4-dimethoxyphenyl)methyl-(2,2-diphenylethyl)amino]propoxy]benzamide
SMILESCOc1ccc(CN(CCCOc2cccc(C(N)=O)c2)CC(c2ccccc2)c2ccccc2)cc1OC
InChIInChI=1S/C33H36N2O4/c1-37-31-18-17-25(21-32(31)38-2)23-35(19-10-20-39-29-16-9-15-28(22-29)33(34)36)24-30(26-11-5-3-6-12-26)27-13-7-4-8-14-27/h3-9,11-18,21-22,30H,10,19-20,23-24H2,1-2H3,(H2,34,36)
InChIKeyUFEIGDKXCLHAPU-UHFFFAOYSA-N
MW524.66 g/mol
LogP5.91
Rot. Bonds14

About 3-[3-[(3,4-dimethoxyphenyl)methyl-(2,2-diphenylethyl)amino]propoxy]benzamide

3-[3-[(3,4-dimethoxyphenyl)methyl-(2,2-diphenylethyl)amino]propoxy]benzamide (PubChem CID 10118997) has the molecular formula C33H36N2O4 and a molecular weight of 524.66 g/mol. Its IUPAC name is 3-[3-[(3,4-dimethoxyphenyl)methyl-(2,2-diphenylethyl)amino]propoxy]benzamide.

Molecular Properties

Compound Name3-[3-[(3,4-dimethoxyphenyl)methyl-(2,2-diphenylethyl)amino]propoxy]benzamide
PubChem CID10118997
Molecular FormulaC33H36N2O4
Molecular Weight524.66 g/mol
Exact Mass524.27
IUPAC Name3-[3-[(3,4-dimethoxyphenyl)methyl-(2,2-diphenylethyl)amino]propoxy]benzamide
SMILESCOc1ccc(CN(CCCOc2cccc(C(N)=O)c2)CC(c2ccccc2)c2ccccc2)cc1OC
InChIInChI=1S/C33H36N2O4/c1-37-31-18-17-25(21-32(31)38-2)23-35(19-10-20-39-29-16-9-15-28(22-29)33(34)36)24-30(26-11-5-3-6-12-26)27-13-7-4-8-14-27/h3-9,11-18,21-22,30H,10,19-20,23-24H2,1-2H3,(H2,34,36)
InChIKeyUFEIGDKXCLHAPU-UHFFFAOYSA-N
XLogP5.91
TPSA74.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.66
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-[3-[(3,4-dimethoxyphenyl)methyl-(2,2-diphenylethyl)amino]propoxy]benzamide?
The IUPAC name of 3-[3-[(3,4-dimethoxyphenyl)methyl-(2,2-diphenylethyl)amino]propoxy]benzamide (CID 10118997) is 3-[3-[(3,4-dimethoxyphenyl)methyl-(2,2-diphenylethyl)amino]propoxy]benzamide.
What is the SMILES notation for 3-[3-[(3,4-dimethoxyphenyl)methyl-(2,2-diphenylethyl)amino]propoxy]benzamide?
The canonical SMILES for 3-[3-[(3,4-dimethoxyphenyl)methyl-(2,2-diphenylethyl)amino]propoxy]benzamide is COc1ccc(CN(CCCOc2cccc(C(N)=O)c2)CC(c2ccccc2)c2ccccc2)cc1OC.
What is the InChIKey of 3-[3-[(3,4-dimethoxyphenyl)methyl-(2,2-diphenylethyl)amino]propoxy]benzamide?
The InChIKey is UFEIGDKXCLHAPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N2O4/c1-37-31-18-17-25(21-32(31)38-2)23-35(19-10-20-39-29-16-9-15-28(22-29)33(34)36)24-30(26-11-5-3-6-12-26)27-13-7-4-8-14-27/h3-9,11-18,21-22,30H,10,19-20,23-24H2,1-2H3,(H2,34,36).
What are the key properties of 3-[3-[(3,4-dimethoxyphenyl)methyl-(2,2-diphenylethyl)amino]propoxy]benzamide?
3-[3-[(3,4-dimethoxyphenyl)methyl-(2,2-diphenylethyl)amino]propoxy]benzamide has a molecular weight of 524.66 g/mol, XLogP of 5.91, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(3,4-dimethoxyphenyl)methyl-(2,2-diphenylethyl)amino]propoxy]benzamide is sourced from PubChem (CID 10118997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).