1-[benzyl-[2-[6-(2-ethoxyphenoxy)hexoxy]ethyl]amino]-3-(2-ethoxyphenoxy)propan-2-ol

C34H47NO6 — CID 58466439

IUPAC1-[benzyl-[2-[6-(2-ethoxyphenoxy)hexoxy]ethyl]amino]-3-(2-ethoxyphenoxy)propan-2-ol
SMILESCCOc1ccccc1OCCCCCCOCCN(Cc1ccccc1)CC(O)COc1ccccc1OCC
InChIInChI=1S/C34H47NO6/c1-3-38-31-18-10-12-20-33(31)40-24-15-6-5-14-23-37-25-22-35(26-29-16-8-7-9-17-29)27-30(36)28-41-34-21-13-11-19-32(34)39-4-2/h7-13,16-21,30,36H,3-6,14-15,22-28H2,1-2H3
InChIKeyYHPUAWQIIFSDDQ-UHFFFAOYSA-N
MW565.75 g/mol
LogP6.38
Rot. Bonds22

About 1-[benzyl-[2-[6-(2-ethoxyphenoxy)hexoxy]ethyl]amino]-3-(2-ethoxyphenoxy)propan-2-ol

1-[benzyl-[2-[6-(2-ethoxyphenoxy)hexoxy]ethyl]amino]-3-(2-ethoxyphenoxy)propan-2-ol (PubChem CID 58466439) has the molecular formula C34H47NO6 and a molecular weight of 565.75 g/mol. Its IUPAC name is 1-[benzyl-[2-[6-(2-ethoxyphenoxy)hexoxy]ethyl]amino]-3-(2-ethoxyphenoxy)propan-2-ol.

Molecular Properties

Compound Name1-[benzyl-[2-[6-(2-ethoxyphenoxy)hexoxy]ethyl]amino]-3-(2-ethoxyphenoxy)propan-2-ol
PubChem CID58466439
Molecular FormulaC34H47NO6
Molecular Weight565.75 g/mol
Exact Mass565.34
IUPAC Name1-[benzyl-[2-[6-(2-ethoxyphenoxy)hexoxy]ethyl]amino]-3-(2-ethoxyphenoxy)propan-2-ol
SMILESCCOc1ccccc1OCCCCCCOCCN(Cc1ccccc1)CC(O)COc1ccccc1OCC
InChIInChI=1S/C34H47NO6/c1-3-38-31-18-10-12-20-33(31)40-24-15-6-5-14-23-37-25-22-35(26-29-16-8-7-9-17-29)27-30(36)28-41-34-21-13-11-19-32(34)39-4-2/h7-13,16-21,30,36H,3-6,14-15,22-28H2,1-2H3
InChIKeyYHPUAWQIIFSDDQ-UHFFFAOYSA-N
XLogP6.38
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.75
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[benzyl-[2-[6-(2-ethoxyphenoxy)hexoxy]ethyl]amino]-3-(2-ethoxyphenoxy)propan-2-ol with MolForge

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Related Compounds

(2S)-1-[benzyl(propyl)amino]-3-(2-methylphenoxy)propan-2-ol
CID 93161495
(2S)-1-[benzyl(2-hydroxyethyl)amino]-3-(2-methoxyphenoxy)propan-2-ol
CID 40840949
(2R)-1-[benzyl(2-hydroxyethyl)amino]-3-(2-tert-butylphenoxy)propan-2-ol
CID 30050572
1-[benzyl(2-hydroxyethyl)amino]-3-(2-tert-butylphenoxy)propan-2-ol chloride
CID 21237867
N-benzyl-N-(2-dodecoxyethyl)-2-methoxyethanamine
CID 57298198
(2R)-1-[benzyl(2-hydroxyethyl)amino]-3-(2,3-dimethylphenoxy)propan-2-ol
CID 27332155
1-[benzyl-[2-(2-methoxyphenoxy)ethyl]amino]-3-(6,7,8,9-tetrahydro-5H-carbazol-4-yloxy)propan-2-ol
CID 71313936
1-[benzyl(2-methoxyethyl)amino]pentan-2-ol
CID 24713640
N-benzyl-N-(2-dodecoxyethyl)-2-methoxyethanamine;hydrochloride
CID 173426677
(2R)-1-[benzyl-[(4-methylphenyl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol
CID 93163727
1-(2-aminophenoxy)-3-hexoxypropan-2-ol
CID 62267422
(2R)-1-[benzyl(3-methoxypropyl)amino]-3-phenylmethoxypropan-2-ol
CID 93161480

Frequently Asked Questions

What is the IUPAC name of 1-[benzyl-[2-[6-(2-ethoxyphenoxy)hexoxy]ethyl]amino]-3-(2-ethoxyphenoxy)propan-2-ol?
The IUPAC name of 1-[benzyl-[2-[6-(2-ethoxyphenoxy)hexoxy]ethyl]amino]-3-(2-ethoxyphenoxy)propan-2-ol (CID 58466439) is 1-[benzyl-[2-[6-(2-ethoxyphenoxy)hexoxy]ethyl]amino]-3-(2-ethoxyphenoxy)propan-2-ol.
What is the SMILES notation for 1-[benzyl-[2-[6-(2-ethoxyphenoxy)hexoxy]ethyl]amino]-3-(2-ethoxyphenoxy)propan-2-ol?
The canonical SMILES for 1-[benzyl-[2-[6-(2-ethoxyphenoxy)hexoxy]ethyl]amino]-3-(2-ethoxyphenoxy)propan-2-ol is CCOc1ccccc1OCCCCCCOCCN(Cc1ccccc1)CC(O)COc1ccccc1OCC.
What is the InChIKey of 1-[benzyl-[2-[6-(2-ethoxyphenoxy)hexoxy]ethyl]amino]-3-(2-ethoxyphenoxy)propan-2-ol?
The InChIKey is YHPUAWQIIFSDDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H47NO6/c1-3-38-31-18-10-12-20-33(31)40-24-15-6-5-14-23-37-25-22-35(26-29-16-8-7-9-17-29)27-30(36)28-41-34-21-13-11-19-32(34)39-4-2/h7-13,16-21,30,36H,3-6,14-15,22-28H2,1-2H3.
What are the key properties of 1-[benzyl-[2-[6-(2-ethoxyphenoxy)hexoxy]ethyl]amino]-3-(2-ethoxyphenoxy)propan-2-ol?
1-[benzyl-[2-[6-(2-ethoxyphenoxy)hexoxy]ethyl]amino]-3-(2-ethoxyphenoxy)propan-2-ol has a molecular weight of 565.75 g/mol, XLogP of 6.38, 22 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[benzyl-[2-[6-(2-ethoxyphenoxy)hexoxy]ethyl]amino]-3-(2-ethoxyphenoxy)propan-2-ol is sourced from PubChem (CID 58466439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).