N-[3-(4-benzylpiperazin-1-yl)propyl]-2-(4,5,6,7-tetrahydroindazol-2-yl)acetamide

C23H33N5O — CID 5309577

IUPACN-[3-(4-benzylpiperazin-1-yl)propyl]-2-(4,5,6,7-tetrahydroindazol-2-yl)acetamide
SMILESO=C(Cn1cc2c(n1)CCCC2)NCCCN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H33N5O/c29-23(19-28-18-21-9-4-5-10-22(21)25-28)24-11-6-12-26-13-15-27(16-14-26)17-20-7-2-1-3-8-20/h1-3,7-8,18H,4-6,9-17,19H2,(H,24,29)
InChIKeyGQMSRLHZYRKZQC-UHFFFAOYSA-N
MW395.55 g/mol
LogP2.09
Rot. Bonds8

About N-[3-(4-benzylpiperazin-1-yl)propyl]-2-(4,5,6,7-tetrahydroindazol-2-yl)acetamide

N-[3-(4-benzylpiperazin-1-yl)propyl]-2-(4,5,6,7-tetrahydroindazol-2-yl)acetamide (PubChem CID 5309577) has the molecular formula C23H33N5O and a molecular weight of 395.55 g/mol. Its IUPAC name is N-[3-(4-benzylpiperazin-1-yl)propyl]-2-(4,5,6,7-tetrahydroindazol-2-yl)acetamide.

Molecular Properties

Compound NameN-[3-(4-benzylpiperazin-1-yl)propyl]-2-(4,5,6,7-tetrahydroindazol-2-yl)acetamide
PubChem CID5309577
Molecular FormulaC23H33N5O
Molecular Weight395.55 g/mol
Exact Mass395.27
IUPAC NameN-[3-(4-benzylpiperazin-1-yl)propyl]-2-(4,5,6,7-tetrahydroindazol-2-yl)acetamide
SMILESO=C(Cn1cc2c(n1)CCCC2)NCCCN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H33N5O/c29-23(19-28-18-21-9-4-5-10-22(21)25-28)24-11-6-12-26-13-15-27(16-14-26)17-20-7-2-1-3-8-20/h1-3,7-8,18H,4-6,9-17,19H2,(H,24,29)
InChIKeyGQMSRLHZYRKZQC-UHFFFAOYSA-N
XLogP2.09
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.55
LogP ≤ 52.09
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-[3-(4-benzylpiperazin-1-yl)propyl]-2-(4,5,6,7-tetrahydroindazol-2-yl)acetamide?
The IUPAC name of N-[3-(4-benzylpiperazin-1-yl)propyl]-2-(4,5,6,7-tetrahydroindazol-2-yl)acetamide (CID 5309577) is N-[3-(4-benzylpiperazin-1-yl)propyl]-2-(4,5,6,7-tetrahydroindazol-2-yl)acetamide.
What is the SMILES notation for N-[3-(4-benzylpiperazin-1-yl)propyl]-2-(4,5,6,7-tetrahydroindazol-2-yl)acetamide?
The canonical SMILES for N-[3-(4-benzylpiperazin-1-yl)propyl]-2-(4,5,6,7-tetrahydroindazol-2-yl)acetamide is O=C(Cn1cc2c(n1)CCCC2)NCCCN1CCN(Cc2ccccc2)CC1.
What is the InChIKey of N-[3-(4-benzylpiperazin-1-yl)propyl]-2-(4,5,6,7-tetrahydroindazol-2-yl)acetamide?
The InChIKey is GQMSRLHZYRKZQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O/c29-23(19-28-18-21-9-4-5-10-22(21)25-28)24-11-6-12-26-13-15-27(16-14-26)17-20-7-2-1-3-8-20/h1-3,7-8,18H,4-6,9-17,19H2,(H,24,29).
What are the key properties of N-[3-(4-benzylpiperazin-1-yl)propyl]-2-(4,5,6,7-tetrahydroindazol-2-yl)acetamide?
N-[3-(4-benzylpiperazin-1-yl)propyl]-2-(4,5,6,7-tetrahydroindazol-2-yl)acetamide has a molecular weight of 395.55 g/mol, XLogP of 2.09, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-benzylpiperazin-1-yl)propyl]-2-(4,5,6,7-tetrahydroindazol-2-yl)acetamide is sourced from PubChem (CID 5309577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).