2-(2-piperazin-1-ylethyl)-1,3,4,5-tetrahydro-2-benzazepine

C16H25N3 — CID 55166762

IUPAC2-(2-piperazin-1-ylethyl)-1,3,4,5-tetrahydro-2-benzazepine
SMILESc1ccc2c(c1)CCCN(CCN1CCNCC1)C2
InChIInChI=1S/C16H25N3/c1-2-5-16-14-19(9-3-6-15(16)4-1)13-12-18-10-7-17-8-11-18/h1-2,4-5,17H,3,6-14H2
InChIKeyADLJBMFWJUHGHX-UHFFFAOYSA-N
MW259.40 g/mol
LogP1.34
Rot. Bonds3

About 2-(2-piperazin-1-ylethyl)-1,3,4,5-tetrahydro-2-benzazepine

2-(2-piperazin-1-ylethyl)-1,3,4,5-tetrahydro-2-benzazepine (PubChem CID 55166762) has the molecular formula C16H25N3 and a molecular weight of 259.40 g/mol. Its IUPAC name is 2-(2-piperazin-1-ylethyl)-1,3,4,5-tetrahydro-2-benzazepine.

Molecular Properties

Compound Name2-(2-piperazin-1-ylethyl)-1,3,4,5-tetrahydro-2-benzazepine
PubChem CID55166762
Molecular FormulaC16H25N3
Molecular Weight259.40 g/mol
Exact Mass259.20
IUPAC Name2-(2-piperazin-1-ylethyl)-1,3,4,5-tetrahydro-2-benzazepine
SMILESc1ccc2c(c1)CCCN(CCN1CCNCC1)C2
InChIInChI=1S/C16H25N3/c1-2-5-16-14-19(9-3-6-15(16)4-1)13-12-18-10-7-17-8-11-18/h1-2,4-5,17H,3,6-14H2
InChIKeyADLJBMFWJUHGHX-UHFFFAOYSA-N
XLogP1.34
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.40
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-piperazin-1-ylethyl)-1,3,4,5-tetrahydro-2-benzazepine?
The IUPAC name of 2-(2-piperazin-1-ylethyl)-1,3,4,5-tetrahydro-2-benzazepine (CID 55166762) is 2-(2-piperazin-1-ylethyl)-1,3,4,5-tetrahydro-2-benzazepine.
What is the SMILES notation for 2-(2-piperazin-1-ylethyl)-1,3,4,5-tetrahydro-2-benzazepine?
The canonical SMILES for 2-(2-piperazin-1-ylethyl)-1,3,4,5-tetrahydro-2-benzazepine is c1ccc2c(c1)CCCN(CCN1CCNCC1)C2.
What is the InChIKey of 2-(2-piperazin-1-ylethyl)-1,3,4,5-tetrahydro-2-benzazepine?
The InChIKey is ADLJBMFWJUHGHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3/c1-2-5-16-14-19(9-3-6-15(16)4-1)13-12-18-10-7-17-8-11-18/h1-2,4-5,17H,3,6-14H2.
What are the key properties of 2-(2-piperazin-1-ylethyl)-1,3,4,5-tetrahydro-2-benzazepine?
2-(2-piperazin-1-ylethyl)-1,3,4,5-tetrahydro-2-benzazepine has a molecular weight of 259.40 g/mol, XLogP of 1.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-piperazin-1-ylethyl)-1,3,4,5-tetrahydro-2-benzazepine is sourced from PubChem (CID 55166762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).