4-[(4-butan-2-ylpiperazin-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline

C18H29N3 — CID 65262520

IUPAC4-[(4-butan-2-ylpiperazin-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline
SMILESCCC(C)N1CCN(CC2CNCc3ccccc32)CC1
InChIInChI=1S/C18H29N3/c1-3-15(2)21-10-8-20(9-11-21)14-17-13-19-12-16-6-4-5-7-18(16)17/h4-7,15,17,19H,3,8-14H2,1-2H3
InChIKeyISTQVZSLLVAFND-UHFFFAOYSA-N
MW287.45 g/mol
LogP2.29
Rot. Bonds4

About 4-[(4-butan-2-ylpiperazin-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline

4-[(4-butan-2-ylpiperazin-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline (PubChem CID 65262520) has the molecular formula C18H29N3 and a molecular weight of 287.45 g/mol. Its IUPAC name is 4-[(4-butan-2-ylpiperazin-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name4-[(4-butan-2-ylpiperazin-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline
PubChem CID65262520
Molecular FormulaC18H29N3
Molecular Weight287.45 g/mol
Exact Mass287.24
IUPAC Name4-[(4-butan-2-ylpiperazin-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline
SMILESCCC(C)N1CCN(CC2CNCc3ccccc32)CC1
InChIInChI=1S/C18H29N3/c1-3-15(2)21-10-8-20(9-11-21)14-17-13-19-12-16-6-4-5-7-18(16)17/h4-7,15,17,19H,3,8-14H2,1-2H3
InChIKeyISTQVZSLLVAFND-UHFFFAOYSA-N
XLogP2.29
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.45
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[(4-butan-2-ylpiperazin-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(4-butan-2-ylpiperazin-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 4-[(4-butan-2-ylpiperazin-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline (CID 65262520) is 4-[(4-butan-2-ylpiperazin-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 4-[(4-butan-2-ylpiperazin-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 4-[(4-butan-2-ylpiperazin-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline is CCC(C)N1CCN(CC2CNCc3ccccc32)CC1.
What is the InChIKey of 4-[(4-butan-2-ylpiperazin-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is ISTQVZSLLVAFND-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3/c1-3-15(2)21-10-8-20(9-11-21)14-17-13-19-12-16-6-4-5-7-18(16)17/h4-7,15,17,19H,3,8-14H2,1-2H3.
What are the key properties of 4-[(4-butan-2-ylpiperazin-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline?
4-[(4-butan-2-ylpiperazin-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 287.45 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-butan-2-ylpiperazin-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 65262520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).