4-[2-[benzyl-[6-(3-phenylpropoxy)hexyl]amino]-1-hydroxyethyl]-2-(1-hydroxyethyl)phenol

C32H43NO4 — CID 70494971

IUPAC4-[2-[benzyl-[6-(3-phenylpropoxy)hexyl]amino]-1-hydroxyethyl]-2-(1-hydroxyethyl)phenol
SMILESCC(O)c1cc(C(O)CN(CCCCCCOCCCc2ccccc2)Cc2ccccc2)ccc1O
InChIInChI=1S/C32H43NO4/c1-26(34)30-23-29(18-19-31(30)35)32(36)25-33(24-28-15-8-5-9-16-28)20-10-2-3-11-21-37-22-12-17-27-13-6-4-7-14-27/h4-9,13-16,18-19,23,26,32,34-36H,2-3,10-12,17,20-22,24-25H2,1H3
InChIKeyVPRVOJFQQLJJTH-UHFFFAOYSA-N
MW505.70 g/mol
LogP6.19
Rot. Bonds17

About 4-[2-[benzyl-[6-(3-phenylpropoxy)hexyl]amino]-1-hydroxyethyl]-2-(1-hydroxyethyl)phenol

4-[2-[benzyl-[6-(3-phenylpropoxy)hexyl]amino]-1-hydroxyethyl]-2-(1-hydroxyethyl)phenol (PubChem CID 70494971) has the molecular formula C32H43NO4 and a molecular weight of 505.70 g/mol. Its IUPAC name is 4-[2-[benzyl-[6-(3-phenylpropoxy)hexyl]amino]-1-hydroxyethyl]-2-(1-hydroxyethyl)phenol.

Molecular Properties

Compound Name4-[2-[benzyl-[6-(3-phenylpropoxy)hexyl]amino]-1-hydroxyethyl]-2-(1-hydroxyethyl)phenol
PubChem CID70494971
Molecular FormulaC32H43NO4
Molecular Weight505.70 g/mol
Exact Mass505.32
IUPAC Name4-[2-[benzyl-[6-(3-phenylpropoxy)hexyl]amino]-1-hydroxyethyl]-2-(1-hydroxyethyl)phenol
SMILESCC(O)c1cc(C(O)CN(CCCCCCOCCCc2ccccc2)Cc2ccccc2)ccc1O
InChIInChI=1S/C32H43NO4/c1-26(34)30-23-29(18-19-31(30)35)32(36)25-33(24-28-15-8-5-9-16-28)20-10-2-3-11-21-37-22-12-17-27-13-6-4-7-14-27/h4-9,13-16,18-19,23,26,32,34-36H,2-3,10-12,17,20-22,24-25H2,1H3
InChIKeyVPRVOJFQQLJJTH-UHFFFAOYSA-N
XLogP6.19
TPSA73.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.70
LogP ≤ 56.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[7-[benzyl-[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]heptoxy]propyl]benzenesulfonamide
CID 69201211
4-[2-[benzyl-[6-(4-cyclohexa-1,5-dien-1-ylbutoxy)hexyl]amino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol
CID 131974290
N-[[5-[2-[benzyl-[6-(4-phenylbutoxy)hexyl]amino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]methyl]methanesulfonamide
CID 19862674
2-[benzyl-[6-(2-phenylbutoxy)hexyl]amino]-1-(3-fluoro-4-phenylmethoxyphenyl)ethanol
CID 19862670
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
N-[4-[2-[6-[benzyl-[2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]hexoxy]ethyl]phenyl]formamide
CID 88511834
5-[2-[benzyl-[6-(4-phenylbutoxy)hexyl]amino]acetyl]-2-hydroxy(13C)benzoic acid
CID 100995988
1-[benzyl-[2-[6-(2-ethoxyphenoxy)hexoxy]ethyl]amino]-3-(2-ethoxyphenoxy)propan-2-ol
CID 58466439
N-benzyl-10-ethoxy-N-(8-ethoxyoctyl)decan-1-amine
CID 155672895
1-(3-aminophenyl)-2-(3-phenylpropoxy)ethanol
CID 62268993
(1R)-2-[benzyl(propyl)amino]-1-(3-bromophenyl)ethanol
CID 52535526

Frequently Asked Questions

What is the IUPAC name of 4-[2-[benzyl-[6-(3-phenylpropoxy)hexyl]amino]-1-hydroxyethyl]-2-(1-hydroxyethyl)phenol?
The IUPAC name of 4-[2-[benzyl-[6-(3-phenylpropoxy)hexyl]amino]-1-hydroxyethyl]-2-(1-hydroxyethyl)phenol (CID 70494971) is 4-[2-[benzyl-[6-(3-phenylpropoxy)hexyl]amino]-1-hydroxyethyl]-2-(1-hydroxyethyl)phenol.
What is the SMILES notation for 4-[2-[benzyl-[6-(3-phenylpropoxy)hexyl]amino]-1-hydroxyethyl]-2-(1-hydroxyethyl)phenol?
The canonical SMILES for 4-[2-[benzyl-[6-(3-phenylpropoxy)hexyl]amino]-1-hydroxyethyl]-2-(1-hydroxyethyl)phenol is CC(O)c1cc(C(O)CN(CCCCCCOCCCc2ccccc2)Cc2ccccc2)ccc1O.
What is the InChIKey of 4-[2-[benzyl-[6-(3-phenylpropoxy)hexyl]amino]-1-hydroxyethyl]-2-(1-hydroxyethyl)phenol?
The InChIKey is VPRVOJFQQLJJTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43NO4/c1-26(34)30-23-29(18-19-31(30)35)32(36)25-33(24-28-15-8-5-9-16-28)20-10-2-3-11-21-37-22-12-17-27-13-6-4-7-14-27/h4-9,13-16,18-19,23,26,32,34-36H,2-3,10-12,17,20-22,24-25H2,1H3.
What are the key properties of 4-[2-[benzyl-[6-(3-phenylpropoxy)hexyl]amino]-1-hydroxyethyl]-2-(1-hydroxyethyl)phenol?
4-[2-[benzyl-[6-(3-phenylpropoxy)hexyl]amino]-1-hydroxyethyl]-2-(1-hydroxyethyl)phenol has a molecular weight of 505.70 g/mol, XLogP of 6.19, 17 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[benzyl-[6-(3-phenylpropoxy)hexyl]amino]-1-hydroxyethyl]-2-(1-hydroxyethyl)phenol is sourced from PubChem (CID 70494971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).