4-(4-benzylpiperazin-1-yl)-N-(1H-indazol-6-ylmethyl)butan-1-amine

C23H31N5 — CID 119110136

IUPAC4-(4-benzylpiperazin-1-yl)-N-(1H-indazol-6-ylmethyl)butan-1-amine
SMILESc1ccc(CN2CCN(CCCCNCc3ccc4cn[nH]c4c3)CC2)cc1
InChIInChI=1S/C23H31N5/c1-2-6-20(7-3-1)19-28-14-12-27(13-15-28)11-5-4-10-24-17-21-8-9-22-18-25-26-23(22)16-21/h1-3,6-9,16,18,24H,4-5,10-15,17,19H2,(H,25,26)
InChIKeyNBFMPNXSVAXYDK-UHFFFAOYSA-N
MW377.54 g/mol
LogP3.25
Rot. Bonds9

About 4-(4-benzylpiperazin-1-yl)-N-(1H-indazol-6-ylmethyl)butan-1-amine

4-(4-benzylpiperazin-1-yl)-N-(1H-indazol-6-ylmethyl)butan-1-amine (PubChem CID 119110136) has the molecular formula C23H31N5 and a molecular weight of 377.54 g/mol. Its IUPAC name is 4-(4-benzylpiperazin-1-yl)-N-(1H-indazol-6-ylmethyl)butan-1-amine.

Molecular Properties

Compound Name4-(4-benzylpiperazin-1-yl)-N-(1H-indazol-6-ylmethyl)butan-1-amine
PubChem CID119110136
Molecular FormulaC23H31N5
Molecular Weight377.54 g/mol
Exact Mass377.26
IUPAC Name4-(4-benzylpiperazin-1-yl)-N-(1H-indazol-6-ylmethyl)butan-1-amine
SMILESc1ccc(CN2CCN(CCCCNCc3ccc4cn[nH]c4c3)CC2)cc1
InChIInChI=1S/C23H31N5/c1-2-6-20(7-3-1)19-28-14-12-27(13-15-28)11-5-4-10-24-17-21-8-9-22-18-25-26-23(22)16-21/h1-3,6-9,16,18,24H,4-5,10-15,17,19H2,(H,25,26)
InChIKeyNBFMPNXSVAXYDK-UHFFFAOYSA-N
XLogP3.25
TPSA47.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.54
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 4-(4-benzylpiperazin-1-yl)-N-(1H-indazol-6-ylmethyl)butan-1-amine?
The IUPAC name of 4-(4-benzylpiperazin-1-yl)-N-(1H-indazol-6-ylmethyl)butan-1-amine (CID 119110136) is 4-(4-benzylpiperazin-1-yl)-N-(1H-indazol-6-ylmethyl)butan-1-amine.
What is the SMILES notation for 4-(4-benzylpiperazin-1-yl)-N-(1H-indazol-6-ylmethyl)butan-1-amine?
The canonical SMILES for 4-(4-benzylpiperazin-1-yl)-N-(1H-indazol-6-ylmethyl)butan-1-amine is c1ccc(CN2CCN(CCCCNCc3ccc4cn[nH]c4c3)CC2)cc1.
What is the InChIKey of 4-(4-benzylpiperazin-1-yl)-N-(1H-indazol-6-ylmethyl)butan-1-amine?
The InChIKey is NBFMPNXSVAXYDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5/c1-2-6-20(7-3-1)19-28-14-12-27(13-15-28)11-5-4-10-24-17-21-8-9-22-18-25-26-23(22)16-21/h1-3,6-9,16,18,24H,4-5,10-15,17,19H2,(H,25,26).
What are the key properties of 4-(4-benzylpiperazin-1-yl)-N-(1H-indazol-6-ylmethyl)butan-1-amine?
4-(4-benzylpiperazin-1-yl)-N-(1H-indazol-6-ylmethyl)butan-1-amine has a molecular weight of 377.54 g/mol, XLogP of 3.25, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzylpiperazin-1-yl)-N-(1H-indazol-6-ylmethyl)butan-1-amine is sourced from PubChem (CID 119110136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).