N-[(2,5-diethylphenyl)methyl]-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide

C28H32N2O — CID 100719664

IUPACN-[(2,5-diethylphenyl)methyl]-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide
SMILESCCc1ccc(CC)c(CNC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)c1
InChIInChI=1S/C28H32N2O/c1-3-21-9-12-23(4-2)27(17-21)18-29-28(31)25-13-10-22(11-14-25)19-30-16-15-24-7-5-6-8-26(24)20-30/h5-14,17H,3-4,15-16,18-20H2,1-2H3,(H,29,31)
InChIKeyAGAFBMCLKJRRKX-UHFFFAOYSA-N
MW412.58 g/mol
LogP5.30
Rot. Bonds7

About N-[(2,5-diethylphenyl)methyl]-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide

N-[(2,5-diethylphenyl)methyl]-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide (PubChem CID 100719664) has the molecular formula C28H32N2O and a molecular weight of 412.58 g/mol. Its IUPAC name is N-[(2,5-diethylphenyl)methyl]-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide.

Molecular Properties

Compound NameN-[(2,5-diethylphenyl)methyl]-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide
PubChem CID100719664
Molecular FormulaC28H32N2O
Molecular Weight412.58 g/mol
Exact Mass412.25
IUPAC NameN-[(2,5-diethylphenyl)methyl]-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide
SMILESCCc1ccc(CC)c(CNC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)c1
InChIInChI=1S/C28H32N2O/c1-3-21-9-12-23(4-2)27(17-21)18-29-28(31)25-13-10-22(11-14-25)19-30-16-15-24-7-5-6-8-26(24)20-30/h5-14,17H,3-4,15-16,18-20H2,1-2H3,(H,29,31)
InChIKeyAGAFBMCLKJRRKX-UHFFFAOYSA-N
XLogP5.30
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.58
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[(2,5-diethylphenyl)methyl]-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide 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-[(2,5-diethylphenyl)methyl]-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide?
The IUPAC name of N-[(2,5-diethylphenyl)methyl]-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide (CID 100719664) is N-[(2,5-diethylphenyl)methyl]-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide.
What is the SMILES notation for N-[(2,5-diethylphenyl)methyl]-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide?
The canonical SMILES for N-[(2,5-diethylphenyl)methyl]-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide is CCc1ccc(CC)c(CNC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)c1.
What is the InChIKey of N-[(2,5-diethylphenyl)methyl]-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide?
The InChIKey is AGAFBMCLKJRRKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O/c1-3-21-9-12-23(4-2)27(17-21)18-29-28(31)25-13-10-22(11-14-25)19-30-16-15-24-7-5-6-8-26(24)20-30/h5-14,17H,3-4,15-16,18-20H2,1-2H3,(H,29,31).
What are the key properties of N-[(2,5-diethylphenyl)methyl]-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide?
N-[(2,5-diethylphenyl)methyl]-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide has a molecular weight of 412.58 g/mol, XLogP of 5.30, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-diethylphenyl)methyl]-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide is sourced from PubChem (CID 100719664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).