N-[3-[4-amino-6-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-4-tert-butylbenzamide

C34H42N6O3 — CID 158819348

IUPACN-[3-[4-amino-6-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-4-tert-butylbenzamide
SMILESCCN(CC)CCOc1ccc(Cc2nc(N)nc(-c3cccc(NC(=O)c4ccc(C(C)(C)C)cc4)c3CO)n2)cc1
InChIInChI=1S/C34H42N6O3/c1-6-40(7-2)19-20-43-26-17-11-23(12-18-26)21-30-37-31(39-33(35)38-30)27-9-8-10-29(28(27)22-41)36-32(42)24-13-15-25(16-14-24)34(3,4)5/h8-18,41H,6-7,19-22H2,1-5H3,(H,36,42)(H2,35,37,38,39)
InChIKeyIVRBAXMMSZECTO-UHFFFAOYSA-N
MW582.75 g/mol
LogP5.47
Rot. Bonds12

About N-[3-[4-amino-6-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-4-tert-butylbenzamide

N-[3-[4-amino-6-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-4-tert-butylbenzamide (PubChem CID 158819348) has the molecular formula C34H42N6O3 and a molecular weight of 582.75 g/mol. Its IUPAC name is N-[3-[4-amino-6-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-4-tert-butylbenzamide.

Molecular Properties

Compound NameN-[3-[4-amino-6-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-4-tert-butylbenzamide
PubChem CID158819348
Molecular FormulaC34H42N6O3
Molecular Weight582.75 g/mol
Exact Mass582.33
IUPAC NameN-[3-[4-amino-6-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-4-tert-butylbenzamide
SMILESCCN(CC)CCOc1ccc(Cc2nc(N)nc(-c3cccc(NC(=O)c4ccc(C(C)(C)C)cc4)c3CO)n2)cc1
InChIInChI=1S/C34H42N6O3/c1-6-40(7-2)19-20-43-26-17-11-23(12-18-26)21-30-37-31(39-33(35)38-30)27-9-8-10-29(28(27)22-41)36-32(42)24-13-15-25(16-14-24)34(3,4)5/h8-18,41H,6-7,19-22H2,1-5H3,(H,36,42)(H2,35,37,38,39)
InChIKeyIVRBAXMMSZECTO-UHFFFAOYSA-N
XLogP5.47
TPSA126.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.75
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[3-[4-amino-6-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-4-tert-butylbenzamide with MolForge

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

Launch Full Analysis

Related Compounds

N-[3-[4-amino-6-[(4-sulfamoylphenyl)methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-4-tert-butylbenzamide
CID 159618149
N-[3-[4-amino-6-[(3-hydroxyphenyl)methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-4-tert-butylbenzamide
CID 160745694
N-[3-[4-amino-6-[[4-(morpholine-4-carbonyl)phenyl]methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-4-tert-butylbenzamide
CID 162066683
N-[3-[4-amino-6-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-4-tert-butylbenzamide
CID 159571710
N-[3-[4-amino-6-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-4-tert-butylbenzamide
CID 162052550
N-[3-[4-amino-6-[(4-morpholin-4-ylphenyl)methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-4-cyclohexylbenzamide
CID 159575760
N-(2-amino-2-methylpropyl)-4-[2-(diethylamino)ethoxy]benzamide;dihydrochloride
CID 119629951
N-[2-[2-(diethylamino)ethoxy]phenyl]-4-(phenoxymethyl)benzamide
CID 55528750
N-(6-amino-3-pyridinyl)-4-[2-(diethylamino)ethoxy]benzamide;dihydrochloride
CID 119516313
N-(6-amino-1,3-benzodioxol-5-yl)-4-[2-(diethylamino)ethoxy]benzamide
CID 119618898
4-[(4-tert-butylphenoxy)methyl]-N-(2-propoxyphenyl)benzamide
CID 7941963
4-[2-[ethyl(propyl)amino]ethoxy]benzohydrazide
CID 55213633

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-amino-6-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-4-tert-butylbenzamide?
The IUPAC name of N-[3-[4-amino-6-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-4-tert-butylbenzamide (CID 158819348) is N-[3-[4-amino-6-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-4-tert-butylbenzamide.
What is the SMILES notation for N-[3-[4-amino-6-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-4-tert-butylbenzamide?
The canonical SMILES for N-[3-[4-amino-6-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-4-tert-butylbenzamide is CCN(CC)CCOc1ccc(Cc2nc(N)nc(-c3cccc(NC(=O)c4ccc(C(C)(C)C)cc4)c3CO)n2)cc1.
What is the InChIKey of N-[3-[4-amino-6-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-4-tert-butylbenzamide?
The InChIKey is IVRBAXMMSZECTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N6O3/c1-6-40(7-2)19-20-43-26-17-11-23(12-18-26)21-30-37-31(39-33(35)38-30)27-9-8-10-29(28(27)22-41)36-32(42)24-13-15-25(16-14-24)34(3,4)5/h8-18,41H,6-7,19-22H2,1-5H3,(H,36,42)(H2,35,37,38,39).
What are the key properties of N-[3-[4-amino-6-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-4-tert-butylbenzamide?
N-[3-[4-amino-6-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-4-tert-butylbenzamide has a molecular weight of 582.75 g/mol, XLogP of 5.47, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-amino-6-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-4-tert-butylbenzamide is sourced from PubChem (CID 158819348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).