5-[1-[2-[2-(tert-butylamino)ethoxy]ethyl]pyrazol-3-yl]-N-[3-[[3-(2,2-dimethylpropyl)phenyl]methoxy]propyl]-2,5-dimethylhexan-2-amine

C34H60N4O2 — CID 134582243

IUPAC5-[1-[2-[2-(tert-butylamino)ethoxy]ethyl]pyrazol-3-yl]-N-[3-[[3-(2,2-dimethylpropyl)phenyl]methoxy]propyl]-2,5-dimethylhexan-2-amine
SMILESCC(C)(C)Cc1cccc(COCCCNC(C)(C)CCC(C)(C)c2ccn(CCOCCNC(C)(C)C)n2)c1
InChIInChI=1S/C34H60N4O2/c1-31(2,3)26-28-13-11-14-29(25-28)27-40-22-12-18-36-34(9,10)17-16-33(7,8)30-15-20-38(37-30)21-24-39-23-19-35-32(4,5)6/h11,13-15,20,25,35-36H,12,16-19,21-24,26-27H2,1-10H3
InChIKeyPRFWAGJMMYUJBW-UHFFFAOYSA-N
MW556.88 g/mol
LogP6.91
Rot. Bonds18

About 5-[1-[2-[2-(tert-butylamino)ethoxy]ethyl]pyrazol-3-yl]-N-[3-[[3-(2,2-dimethylpropyl)phenyl]methoxy]propyl]-2,5-dimethylhexan-2-amine

5-[1-[2-[2-(tert-butylamino)ethoxy]ethyl]pyrazol-3-yl]-N-[3-[[3-(2,2-dimethylpropyl)phenyl]methoxy]propyl]-2,5-dimethylhexan-2-amine (PubChem CID 134582243) has the molecular formula C34H60N4O2 and a molecular weight of 556.88 g/mol. Its IUPAC name is 5-[1-[2-[2-(tert-butylamino)ethoxy]ethyl]pyrazol-3-yl]-N-[3-[[3-(2,2-dimethylpropyl)phenyl]methoxy]propyl]-2,5-dimethylhexan-2-amine.

Molecular Properties

Compound Name5-[1-[2-[2-(tert-butylamino)ethoxy]ethyl]pyrazol-3-yl]-N-[3-[[3-(2,2-dimethylpropyl)phenyl]methoxy]propyl]-2,5-dimethylhexan-2-amine
PubChem CID134582243
Molecular FormulaC34H60N4O2
Molecular Weight556.88 g/mol
Exact Mass556.47
IUPAC Name5-[1-[2-[2-(tert-butylamino)ethoxy]ethyl]pyrazol-3-yl]-N-[3-[[3-(2,2-dimethylpropyl)phenyl]methoxy]propyl]-2,5-dimethylhexan-2-amine
SMILESCC(C)(C)Cc1cccc(COCCCNC(C)(C)CCC(C)(C)c2ccn(CCOCCNC(C)(C)C)n2)c1
InChIInChI=1S/C34H60N4O2/c1-31(2,3)26-28-13-11-14-29(25-28)27-40-22-12-18-36-34(9,10)17-16-33(7,8)30-15-20-38(37-30)21-24-39-23-19-35-32(4,5)6/h11,13-15,20,25,35-36H,12,16-19,21-24,26-27H2,1-10H3
InChIKeyPRFWAGJMMYUJBW-UHFFFAOYSA-N
XLogP6.91
TPSA60.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.88
LogP ≤ 56.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[2-[2-(tert-butylamino)ethoxy]ethyl]pyrazol-3-yl]-N-[3-[[3-(2,2-dimethylpropyl)phenyl]methoxy]propyl]-2,5-dimethylhexan-2-amine?
The IUPAC name of 5-[1-[2-[2-(tert-butylamino)ethoxy]ethyl]pyrazol-3-yl]-N-[3-[[3-(2,2-dimethylpropyl)phenyl]methoxy]propyl]-2,5-dimethylhexan-2-amine (CID 134582243) is 5-[1-[2-[2-(tert-butylamino)ethoxy]ethyl]pyrazol-3-yl]-N-[3-[[3-(2,2-dimethylpropyl)phenyl]methoxy]propyl]-2,5-dimethylhexan-2-amine.
What is the SMILES notation for 5-[1-[2-[2-(tert-butylamino)ethoxy]ethyl]pyrazol-3-yl]-N-[3-[[3-(2,2-dimethylpropyl)phenyl]methoxy]propyl]-2,5-dimethylhexan-2-amine?
The canonical SMILES for 5-[1-[2-[2-(tert-butylamino)ethoxy]ethyl]pyrazol-3-yl]-N-[3-[[3-(2,2-dimethylpropyl)phenyl]methoxy]propyl]-2,5-dimethylhexan-2-amine is CC(C)(C)Cc1cccc(COCCCNC(C)(C)CCC(C)(C)c2ccn(CCOCCNC(C)(C)C)n2)c1.
What is the InChIKey of 5-[1-[2-[2-(tert-butylamino)ethoxy]ethyl]pyrazol-3-yl]-N-[3-[[3-(2,2-dimethylpropyl)phenyl]methoxy]propyl]-2,5-dimethylhexan-2-amine?
The InChIKey is PRFWAGJMMYUJBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H60N4O2/c1-31(2,3)26-28-13-11-14-29(25-28)27-40-22-12-18-36-34(9,10)17-16-33(7,8)30-15-20-38(37-30)21-24-39-23-19-35-32(4,5)6/h11,13-15,20,25,35-36H,12,16-19,21-24,26-27H2,1-10H3.
What are the key properties of 5-[1-[2-[2-(tert-butylamino)ethoxy]ethyl]pyrazol-3-yl]-N-[3-[[3-(2,2-dimethylpropyl)phenyl]methoxy]propyl]-2,5-dimethylhexan-2-amine?
5-[1-[2-[2-(tert-butylamino)ethoxy]ethyl]pyrazol-3-yl]-N-[3-[[3-(2,2-dimethylpropyl)phenyl]methoxy]propyl]-2,5-dimethylhexan-2-amine has a molecular weight of 556.88 g/mol, XLogP of 6.91, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[2-[2-(tert-butylamino)ethoxy]ethyl]pyrazol-3-yl]-N-[3-[[3-(2,2-dimethylpropyl)phenyl]methoxy]propyl]-2,5-dimethylhexan-2-amine is sourced from PubChem (CID 134582243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).