N',N'-dibutyl-N-[1-[3-(diethylamino)propyl]indazol-3-yl]propane-1,3-diamine

C25H45N5 — CID 3021351

IUPACN',N'-dibutyl-N-[1-[3-(diethylamino)propyl]indazol-3-yl]propane-1,3-diamine
SMILESCCCCN(CCCC)CCCNc1nn(CCCN(CC)CC)c2ccccc12
InChIInChI=1S/C25H45N5/c1-5-9-18-29(19-10-6-2)20-13-17-26-25-23-15-11-12-16-24(23)30(27-25)22-14-21-28(7-3)8-4/h11-12,15-16H,5-10,13-14,17-22H2,1-4H3,(H,26,27)
InChIKeyOEXSXYMXUIGKDE-UHFFFAOYSA-N
MW415.67 g/mol
LogP5.47
Rot. Bonds17

About N',N'-dibutyl-N-[1-[3-(diethylamino)propyl]indazol-3-yl]propane-1,3-diamine

N',N'-dibutyl-N-[1-[3-(diethylamino)propyl]indazol-3-yl]propane-1,3-diamine (PubChem CID 3021351) has the molecular formula C25H45N5 and a molecular weight of 415.67 g/mol. Its IUPAC name is N',N'-dibutyl-N-[1-[3-(diethylamino)propyl]indazol-3-yl]propane-1,3-diamine.

Molecular Properties

Compound NameN',N'-dibutyl-N-[1-[3-(diethylamino)propyl]indazol-3-yl]propane-1,3-diamine
PubChem CID3021351
Molecular FormulaC25H45N5
Molecular Weight415.67 g/mol
Exact Mass415.37
IUPAC NameN',N'-dibutyl-N-[1-[3-(diethylamino)propyl]indazol-3-yl]propane-1,3-diamine
SMILESCCCCN(CCCC)CCCNc1nn(CCCN(CC)CC)c2ccccc12
InChIInChI=1S/C25H45N5/c1-5-9-18-29(19-10-6-2)20-13-17-26-25-23-15-11-12-16-24(23)30(27-25)22-14-21-28(7-3)8-4/h11-12,15-16H,5-10,13-14,17-22H2,1-4H3,(H,26,27)
InChIKeyOEXSXYMXUIGKDE-UHFFFAOYSA-N
XLogP5.47
TPSA36.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.67
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 N',N'-dibutyl-N-[1-[3-(diethylamino)propyl]indazol-3-yl]propane-1,3-diamine?
The IUPAC name of N',N'-dibutyl-N-[1-[3-(diethylamino)propyl]indazol-3-yl]propane-1,3-diamine (CID 3021351) is N',N'-dibutyl-N-[1-[3-(diethylamino)propyl]indazol-3-yl]propane-1,3-diamine.
What is the SMILES notation for N',N'-dibutyl-N-[1-[3-(diethylamino)propyl]indazol-3-yl]propane-1,3-diamine?
The canonical SMILES for N',N'-dibutyl-N-[1-[3-(diethylamino)propyl]indazol-3-yl]propane-1,3-diamine is CCCCN(CCCC)CCCNc1nn(CCCN(CC)CC)c2ccccc12.
What is the InChIKey of N',N'-dibutyl-N-[1-[3-(diethylamino)propyl]indazol-3-yl]propane-1,3-diamine?
The InChIKey is OEXSXYMXUIGKDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H45N5/c1-5-9-18-29(19-10-6-2)20-13-17-26-25-23-15-11-12-16-24(23)30(27-25)22-14-21-28(7-3)8-4/h11-12,15-16H,5-10,13-14,17-22H2,1-4H3,(H,26,27).
What are the key properties of N',N'-dibutyl-N-[1-[3-(diethylamino)propyl]indazol-3-yl]propane-1,3-diamine?
N',N'-dibutyl-N-[1-[3-(diethylamino)propyl]indazol-3-yl]propane-1,3-diamine has a molecular weight of 415.67 g/mol, XLogP of 5.47, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-dibutyl-N-[1-[3-(diethylamino)propyl]indazol-3-yl]propane-1,3-diamine is sourced from PubChem (CID 3021351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).