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

C18H31N5O — CID 5309687

IUPACN-[3-(4-ethylpiperazin-1-yl)propyl]-2-(4,5,6,7-tetrahydroindazol-2-yl)acetamide
SMILESCCN1CCN(CCCNC(=O)Cn2cc3c(n2)CCCC3)CC1
InChIInChI=1S/C18H31N5O/c1-2-21-10-12-22(13-11-21)9-5-8-19-18(24)15-23-14-16-6-3-4-7-17(16)20-23/h14H,2-13,15H2,1H3,(H,19,24)
InChIKeyCBAHDYBUKAQOBI-UHFFFAOYSA-N
MW333.48 g/mol
LogP0.91
Rot. Bonds7

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

N-[3-(4-ethylpiperazin-1-yl)propyl]-2-(4,5,6,7-tetrahydroindazol-2-yl)acetamide (PubChem CID 5309687) has the molecular formula C18H31N5O and a molecular weight of 333.48 g/mol. Its IUPAC name is N-[3-(4-ethylpiperazin-1-yl)propyl]-2-(4,5,6,7-tetrahydroindazol-2-yl)acetamide.

Molecular Properties

Compound NameN-[3-(4-ethylpiperazin-1-yl)propyl]-2-(4,5,6,7-tetrahydroindazol-2-yl)acetamide
PubChem CID5309687
Molecular FormulaC18H31N5O
Molecular Weight333.48 g/mol
Exact Mass333.25
IUPAC NameN-[3-(4-ethylpiperazin-1-yl)propyl]-2-(4,5,6,7-tetrahydroindazol-2-yl)acetamide
SMILESCCN1CCN(CCCNC(=O)Cn2cc3c(n2)CCCC3)CC1
InChIInChI=1S/C18H31N5O/c1-2-21-10-12-22(13-11-21)9-5-8-19-18(24)15-23-14-16-6-3-4-7-17(16)20-23/h14H,2-13,15H2,1H3,(H,19,24)
InChIKeyCBAHDYBUKAQOBI-UHFFFAOYSA-N
XLogP0.91
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 50.91
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-ethylpiperazin-1-yl)propyl]-2-(4,5,6,7-tetrahydroindazol-2-yl)acetamide?
The IUPAC name of N-[3-(4-ethylpiperazin-1-yl)propyl]-2-(4,5,6,7-tetrahydroindazol-2-yl)acetamide (CID 5309687) is N-[3-(4-ethylpiperazin-1-yl)propyl]-2-(4,5,6,7-tetrahydroindazol-2-yl)acetamide.
What is the SMILES notation for N-[3-(4-ethylpiperazin-1-yl)propyl]-2-(4,5,6,7-tetrahydroindazol-2-yl)acetamide?
The canonical SMILES for N-[3-(4-ethylpiperazin-1-yl)propyl]-2-(4,5,6,7-tetrahydroindazol-2-yl)acetamide is CCN1CCN(CCCNC(=O)Cn2cc3c(n2)CCCC3)CC1.
What is the InChIKey of N-[3-(4-ethylpiperazin-1-yl)propyl]-2-(4,5,6,7-tetrahydroindazol-2-yl)acetamide?
The InChIKey is CBAHDYBUKAQOBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O/c1-2-21-10-12-22(13-11-21)9-5-8-19-18(24)15-23-14-16-6-3-4-7-17(16)20-23/h14H,2-13,15H2,1H3,(H,19,24).
What are the key properties of N-[3-(4-ethylpiperazin-1-yl)propyl]-2-(4,5,6,7-tetrahydroindazol-2-yl)acetamide?
N-[3-(4-ethylpiperazin-1-yl)propyl]-2-(4,5,6,7-tetrahydroindazol-2-yl)acetamide has a molecular weight of 333.48 g/mol, XLogP of 0.91, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-ethylpiperazin-1-yl)propyl]-2-(4,5,6,7-tetrahydroindazol-2-yl)acetamide is sourced from PubChem (CID 5309687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).