4-[2-[benzyl-[6-(4-cyclohexa-1,5-dien-1-ylbutoxy)hexyl]amino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol

C32H45NO4 — CID 131974290

IUPAC4-[2-[benzyl-[6-(4-cyclohexa-1,5-dien-1-ylbutoxy)hexyl]amino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol
SMILESOCc1cc(C(O)CN(CCCCCCOCCCCC2=CCCC=C2)Cc2ccccc2)ccc1O
InChIInChI=1S/C32H45NO4/c34-26-30-23-29(18-19-31(30)35)32(36)25-33(24-28-16-7-4-8-17-28)20-10-1-2-11-21-37-22-12-9-15-27-13-5-3-6-14-27/h4-5,7-8,13-14,16-19,23,32,34-36H,1-3,6,9-12,15,20-22,24-26H2
InChIKeyQLQXVRDJKKNDSV-UHFFFAOYSA-N
MW507.72 g/mol
LogP6.44
Rot. Bonds18

About 4-[2-[benzyl-[6-(4-cyclohexa-1,5-dien-1-ylbutoxy)hexyl]amino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol

4-[2-[benzyl-[6-(4-cyclohexa-1,5-dien-1-ylbutoxy)hexyl]amino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol (PubChem CID 131974290) has the molecular formula C32H45NO4 and a molecular weight of 507.72 g/mol. Its IUPAC name is 4-[2-[benzyl-[6-(4-cyclohexa-1,5-dien-1-ylbutoxy)hexyl]amino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol.

Molecular Properties

Compound Name4-[2-[benzyl-[6-(4-cyclohexa-1,5-dien-1-ylbutoxy)hexyl]amino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol
PubChem CID131974290
Molecular FormulaC32H45NO4
Molecular Weight507.72 g/mol
Exact Mass507.33
IUPAC Name4-[2-[benzyl-[6-(4-cyclohexa-1,5-dien-1-ylbutoxy)hexyl]amino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol
SMILESOCc1cc(C(O)CN(CCCCCCOCCCCC2=CCCC=C2)Cc2ccccc2)ccc1O
InChIInChI=1S/C32H45NO4/c34-26-30-23-29(18-19-31(30)35)32(36)25-33(24-28-16-7-4-8-17-28)20-10-1-2-11-21-37-22-12-9-15-27-13-5-3-6-14-27/h4-5,7-8,13-14,16-19,23,32,34-36H,1-3,6,9-12,15,20-22,24-26H2
InChIKeyQLQXVRDJKKNDSV-UHFFFAOYSA-N
XLogP6.44
TPSA73.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.72
LogP ≤ 56.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[2-[benzyl-[6-(4-cyclohexa-1,5-dien-1-ylbutoxy)hexyl]amino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol 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

3-[3-[7-[benzyl-[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]heptoxy]propyl]benzenesulfonamide
CID 69201211
N-benzyl-N-(2-cyclohexa-1,5-dien-1-ylethyl)-5-(4-phenylbutoxy)pentan-1-amine
CID 57098648
4-[2-[benzyl-[6-(3-phenylpropoxy)hexyl]amino]-1-hydroxyethyl]-2-(1-hydroxyethyl)phenol
CID 70494971
2-(hydroxymethyl)-4-[1-hydroxy-2-[methyl-[6-(4-phenylbutoxy)hexyl]amino]ethyl]phenol;2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol
CID 160924403
2-hydroxy-5-[1-hydroxy-2-[methyl-[6-(4-phenylbutoxy)hexyl]amino]ethyl]benzaldehyde;2-(hydroxymethyl)-4-[1-hydroxy-2-[methyl-[6-(4-phenylbutoxy)hexyl]amino]ethyl]phenol;methane
CID 160694667
2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol
CID 5152
sodium;hydride;2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol
CID 175593239
4-[2-[[1,1-dideuterio-6-(4-phenylbutoxy)hexyl]amino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol
CID 59142201
N-[[5-[2-[benzyl-[6-(4-phenylbutoxy)hexyl]amino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]methyl]methanesulfonamide
CID 19862674
2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol;propanoic acid
CID 174982135
1-[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]-3-phenylurea
CID 10152918
2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol;2-hydroxynaphthalene-1-carboxylic acid
CID 10145468

Frequently Asked Questions

What is the IUPAC name of 4-[2-[benzyl-[6-(4-cyclohexa-1,5-dien-1-ylbutoxy)hexyl]amino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol?
The IUPAC name of 4-[2-[benzyl-[6-(4-cyclohexa-1,5-dien-1-ylbutoxy)hexyl]amino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol (CID 131974290) is 4-[2-[benzyl-[6-(4-cyclohexa-1,5-dien-1-ylbutoxy)hexyl]amino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol.
What is the SMILES notation for 4-[2-[benzyl-[6-(4-cyclohexa-1,5-dien-1-ylbutoxy)hexyl]amino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol?
The canonical SMILES for 4-[2-[benzyl-[6-(4-cyclohexa-1,5-dien-1-ylbutoxy)hexyl]amino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol is OCc1cc(C(O)CN(CCCCCCOCCCCC2=CCCC=C2)Cc2ccccc2)ccc1O.
What is the InChIKey of 4-[2-[benzyl-[6-(4-cyclohexa-1,5-dien-1-ylbutoxy)hexyl]amino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol?
The InChIKey is QLQXVRDJKKNDSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45NO4/c34-26-30-23-29(18-19-31(30)35)32(36)25-33(24-28-16-7-4-8-17-28)20-10-1-2-11-21-37-22-12-9-15-27-13-5-3-6-14-27/h4-5,7-8,13-14,16-19,23,32,34-36H,1-3,6,9-12,15,20-22,24-26H2.
What are the key properties of 4-[2-[benzyl-[6-(4-cyclohexa-1,5-dien-1-ylbutoxy)hexyl]amino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol?
4-[2-[benzyl-[6-(4-cyclohexa-1,5-dien-1-ylbutoxy)hexyl]amino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol has a molecular weight of 507.72 g/mol, XLogP of 6.44, 18 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[benzyl-[6-(4-cyclohexa-1,5-dien-1-ylbutoxy)hexyl]amino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol is sourced from PubChem (CID 131974290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).