5-[5-[3-(tert-butylamino)propoxy]-2-pyridinyl]-N-[3-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]oxy]propyl]-2,5-dimethylhexan-2-amine

C34H58N6O2 — CID 135216936

IUPAC5-[5-[3-(tert-butylamino)propoxy]-2-pyridinyl]-N-[3-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]oxy]propyl]-2,5-dimethylhexan-2-amine
SMILESCCN1CCN(c2ccc(OCCCNC(C)(C)CCC(C)(C)c3ccc(OCCCNC(C)(C)C)cn3)cn2)CC1
InChIInChI=1S/C34H58N6O2/c1-9-39-20-22-40(23-21-39)31-15-13-29(27-36-31)42-25-11-19-38-34(7,8)17-16-33(5,6)30-14-12-28(26-35-30)41-24-10-18-37-32(2,3)4/h12-15,26-27,37-38H,9-11,16-25H2,1-8H3
InChIKeyQITWTQZWBZWKQB-UHFFFAOYSA-N
MW582.88 g/mol
LogP5.67
Rot. Bonds17

About 5-[5-[3-(tert-butylamino)propoxy]-2-pyridinyl]-N-[3-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]oxy]propyl]-2,5-dimethylhexan-2-amine

5-[5-[3-(tert-butylamino)propoxy]-2-pyridinyl]-N-[3-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]oxy]propyl]-2,5-dimethylhexan-2-amine (PubChem CID 135216936) has the molecular formula C34H58N6O2 and a molecular weight of 582.88 g/mol. Its IUPAC name is 5-[5-[3-(tert-butylamino)propoxy]-2-pyridinyl]-N-[3-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]oxy]propyl]-2,5-dimethylhexan-2-amine.

Molecular Properties

Compound Name5-[5-[3-(tert-butylamino)propoxy]-2-pyridinyl]-N-[3-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]oxy]propyl]-2,5-dimethylhexan-2-amine
PubChem CID135216936
Molecular FormulaC34H58N6O2
Molecular Weight582.88 g/mol
Exact Mass582.46
IUPAC Name5-[5-[3-(tert-butylamino)propoxy]-2-pyridinyl]-N-[3-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]oxy]propyl]-2,5-dimethylhexan-2-amine
SMILESCCN1CCN(c2ccc(OCCCNC(C)(C)CCC(C)(C)c3ccc(OCCCNC(C)(C)C)cn3)cn2)CC1
InChIInChI=1S/C34H58N6O2/c1-9-39-20-22-40(23-21-39)31-15-13-29(27-36-31)42-25-11-19-38-34(7,8)17-16-33(5,6)30-14-12-28(26-35-30)41-24-10-18-37-32(2,3)4/h12-15,26-27,37-38H,9-11,16-25H2,1-8H3
InChIKeyQITWTQZWBZWKQB-UHFFFAOYSA-N
XLogP5.67
TPSA74.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.88
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[5-[3-(tert-butylamino)propoxy]-2-pyridinyl]-N-[3-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]oxy]propyl]-2,5-dimethylhexan-2-amine?
The IUPAC name of 5-[5-[3-(tert-butylamino)propoxy]-2-pyridinyl]-N-[3-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]oxy]propyl]-2,5-dimethylhexan-2-amine (CID 135216936) is 5-[5-[3-(tert-butylamino)propoxy]-2-pyridinyl]-N-[3-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]oxy]propyl]-2,5-dimethylhexan-2-amine.
What is the SMILES notation for 5-[5-[3-(tert-butylamino)propoxy]-2-pyridinyl]-N-[3-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]oxy]propyl]-2,5-dimethylhexan-2-amine?
The canonical SMILES for 5-[5-[3-(tert-butylamino)propoxy]-2-pyridinyl]-N-[3-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]oxy]propyl]-2,5-dimethylhexan-2-amine is CCN1CCN(c2ccc(OCCCNC(C)(C)CCC(C)(C)c3ccc(OCCCNC(C)(C)C)cn3)cn2)CC1.
What is the InChIKey of 5-[5-[3-(tert-butylamino)propoxy]-2-pyridinyl]-N-[3-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]oxy]propyl]-2,5-dimethylhexan-2-amine?
The InChIKey is QITWTQZWBZWKQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H58N6O2/c1-9-39-20-22-40(23-21-39)31-15-13-29(27-36-31)42-25-11-19-38-34(7,8)17-16-33(5,6)30-14-12-28(26-35-30)41-24-10-18-37-32(2,3)4/h12-15,26-27,37-38H,9-11,16-25H2,1-8H3.
What are the key properties of 5-[5-[3-(tert-butylamino)propoxy]-2-pyridinyl]-N-[3-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]oxy]propyl]-2,5-dimethylhexan-2-amine?
5-[5-[3-(tert-butylamino)propoxy]-2-pyridinyl]-N-[3-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]oxy]propyl]-2,5-dimethylhexan-2-amine has a molecular weight of 582.88 g/mol, XLogP of 5.67, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[3-(tert-butylamino)propoxy]-2-pyridinyl]-N-[3-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]oxy]propyl]-2,5-dimethylhexan-2-amine is sourced from PubChem (CID 135216936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).