2-[2-(4-methylpiperazin-1-yl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine

C13H26N4 — CID 19369330

IUPAC2-[2-(4-methylpiperazin-1-yl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESCN1CCN(CCC2CCCCC(N)=N2)CC1
InChIInChI=1S/C13H26N4/c1-16-8-10-17(11-9-16)7-6-12-4-2-3-5-13(14)15-12/h12H,2-11H2,1H3,(H2,14,15)
InChIKeyRANYJHUHBZKQAN-UHFFFAOYSA-N
MW238.38 g/mol
LogP0.92
Rot. Bonds3

About 2-[2-(4-methylpiperazin-1-yl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine

2-[2-(4-methylpiperazin-1-yl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine (PubChem CID 19369330) has the molecular formula C13H26N4 and a molecular weight of 238.38 g/mol. Its IUPAC name is 2-[2-(4-methylpiperazin-1-yl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine.

Molecular Properties

Compound Name2-[2-(4-methylpiperazin-1-yl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
PubChem CID19369330
Molecular FormulaC13H26N4
Molecular Weight238.38 g/mol
Exact Mass238.22
IUPAC Name2-[2-(4-methylpiperazin-1-yl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESCN1CCN(CCC2CCCCC(N)=N2)CC1
InChIInChI=1S/C13H26N4/c1-16-8-10-17(11-9-16)7-6-12-4-2-3-5-13(14)15-12/h12H,2-11H2,1H3,(H2,14,15)
InChIKeyRANYJHUHBZKQAN-UHFFFAOYSA-N
XLogP0.92
TPSA44.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.38
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[2-(4-methylpiperazin-1-yl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine 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 2-[2-(4-methylpiperazin-1-yl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The IUPAC name of 2-[2-(4-methylpiperazin-1-yl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine (CID 19369330) is 2-[2-(4-methylpiperazin-1-yl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine.
What is the SMILES notation for 2-[2-(4-methylpiperazin-1-yl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The canonical SMILES for 2-[2-(4-methylpiperazin-1-yl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine is CN1CCN(CCC2CCCCC(N)=N2)CC1.
What is the InChIKey of 2-[2-(4-methylpiperazin-1-yl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The InChIKey is RANYJHUHBZKQAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N4/c1-16-8-10-17(11-9-16)7-6-12-4-2-3-5-13(14)15-12/h12H,2-11H2,1H3,(H2,14,15).
What are the key properties of 2-[2-(4-methylpiperazin-1-yl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
2-[2-(4-methylpiperazin-1-yl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine has a molecular weight of 238.38 g/mol, XLogP of 0.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylpiperazin-1-yl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine is sourced from PubChem (CID 19369330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).