1-[4-(4-amino-4-methoxycyclohexa-1,5-dien-1-yl)piperazin-1-yl]ethanone

C13H21N3O2 — CID 150739677

IUPAC1-[4-(4-amino-4-methoxycyclohexa-1,5-dien-1-yl)piperazin-1-yl]ethanone
SMILESCOC1(N)C=CC(N2CCN(C(C)=O)CC2)=CC1
InChIInChI=1S/C13H21N3O2/c1-11(17)15-7-9-16(10-8-15)12-3-5-13(14,18-2)6-4-12/h3-5H,6-10,14H2,1-2H3
InChIKeyJTOPQSKYZSNIEI-UHFFFAOYSA-N
MW251.33 g/mol
LogP0.30
Rot. Bonds2

About 1-[4-(4-amino-4-methoxycyclohexa-1,5-dien-1-yl)piperazin-1-yl]ethanone

1-[4-(4-amino-4-methoxycyclohexa-1,5-dien-1-yl)piperazin-1-yl]ethanone (PubChem CID 150739677) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 1-[4-(4-amino-4-methoxycyclohexa-1,5-dien-1-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(4-amino-4-methoxycyclohexa-1,5-dien-1-yl)piperazin-1-yl]ethanone
PubChem CID150739677
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name1-[4-(4-amino-4-methoxycyclohexa-1,5-dien-1-yl)piperazin-1-yl]ethanone
SMILESCOC1(N)C=CC(N2CCN(C(C)=O)CC2)=CC1
InChIInChI=1S/C13H21N3O2/c1-11(17)15-7-9-16(10-8-15)12-3-5-13(14,18-2)6-4-12/h3-5H,6-10,14H2,1-2H3
InChIKeyJTOPQSKYZSNIEI-UHFFFAOYSA-N
XLogP0.30
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-[4-(4-amino-4-methoxycyclohexa-1,5-dien-1-yl)piperazin-1-yl]ethanone 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 1-[4-(4-amino-4-methoxycyclohexa-1,5-dien-1-yl)piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-(4-amino-4-methoxycyclohexa-1,5-dien-1-yl)piperazin-1-yl]ethanone (CID 150739677) is 1-[4-(4-amino-4-methoxycyclohexa-1,5-dien-1-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(4-amino-4-methoxycyclohexa-1,5-dien-1-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-(4-amino-4-methoxycyclohexa-1,5-dien-1-yl)piperazin-1-yl]ethanone is COC1(N)C=CC(N2CCN(C(C)=O)CC2)=CC1.
What is the InChIKey of 1-[4-(4-amino-4-methoxycyclohexa-1,5-dien-1-yl)piperazin-1-yl]ethanone?
The InChIKey is JTOPQSKYZSNIEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-11(17)15-7-9-16(10-8-15)12-3-5-13(14,18-2)6-4-12/h3-5H,6-10,14H2,1-2H3.
What are the key properties of 1-[4-(4-amino-4-methoxycyclohexa-1,5-dien-1-yl)piperazin-1-yl]ethanone?
1-[4-(4-amino-4-methoxycyclohexa-1,5-dien-1-yl)piperazin-1-yl]ethanone has a molecular weight of 251.33 g/mol, XLogP of 0.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-amino-4-methoxycyclohexa-1,5-dien-1-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 150739677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).