2-[[4-(dimethylamino)cyclohexyl]amino]cyclohexa-2,5-diene-1,4-dione;hydrochloride

C14H21ClN2O2 — CID 54604934

IUPAC2-[[4-(dimethylamino)cyclohexyl]amino]cyclohexa-2,5-diene-1,4-dione;hydrochloride
SMILESCN(C)C1CCC(NC2=CC(=O)C=CC2=O)CC1.Cl
InChIInChI=1S/C14H20N2O2.ClH/c1-16(2)11-5-3-10(4-6-11)15-13-9-12(17)7-8-14(13)18;/h7-11,15H,3-6H2,1-2H3;1H
InChIKeyXVYQVMGYWNQECC-UHFFFAOYSA-N
MW284.79 g/mol
LogP1.46
Rot. Bonds3

About 2-[[4-(dimethylamino)cyclohexyl]amino]cyclohexa-2,5-diene-1,4-dione;hydrochloride

2-[[4-(dimethylamino)cyclohexyl]amino]cyclohexa-2,5-diene-1,4-dione;hydrochloride (PubChem CID 54604934) has the molecular formula C14H21ClN2O2 and a molecular weight of 284.79 g/mol. Its IUPAC name is 2-[[4-(dimethylamino)cyclohexyl]amino]cyclohexa-2,5-diene-1,4-dione;hydrochloride.

Molecular Properties

Compound Name2-[[4-(dimethylamino)cyclohexyl]amino]cyclohexa-2,5-diene-1,4-dione;hydrochloride
PubChem CID54604934
Molecular FormulaC14H21ClN2O2
Molecular Weight284.79 g/mol
Exact Mass284.13
IUPAC Name2-[[4-(dimethylamino)cyclohexyl]amino]cyclohexa-2,5-diene-1,4-dione;hydrochloride
SMILESCN(C)C1CCC(NC2=CC(=O)C=CC2=O)CC1.Cl
InChIInChI=1S/C14H20N2O2.ClH/c1-16(2)11-5-3-10(4-6-11)15-13-9-12(17)7-8-14(13)18;/h7-11,15H,3-6H2,1-2H3;1H
InChIKeyXVYQVMGYWNQECC-UHFFFAOYSA-N
XLogP1.46
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.79
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(dimethylamino)cyclohexyl]amino]cyclohexa-2,5-diene-1,4-dione;hydrochloride?
The IUPAC name of 2-[[4-(dimethylamino)cyclohexyl]amino]cyclohexa-2,5-diene-1,4-dione;hydrochloride (CID 54604934) is 2-[[4-(dimethylamino)cyclohexyl]amino]cyclohexa-2,5-diene-1,4-dione;hydrochloride.
What is the SMILES notation for 2-[[4-(dimethylamino)cyclohexyl]amino]cyclohexa-2,5-diene-1,4-dione;hydrochloride?
The canonical SMILES for 2-[[4-(dimethylamino)cyclohexyl]amino]cyclohexa-2,5-diene-1,4-dione;hydrochloride is CN(C)C1CCC(NC2=CC(=O)C=CC2=O)CC1.Cl.
What is the InChIKey of 2-[[4-(dimethylamino)cyclohexyl]amino]cyclohexa-2,5-diene-1,4-dione;hydrochloride?
The InChIKey is XVYQVMGYWNQECC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2.ClH/c1-16(2)11-5-3-10(4-6-11)15-13-9-12(17)7-8-14(13)18;/h7-11,15H,3-6H2,1-2H3;1H.
What are the key properties of 2-[[4-(dimethylamino)cyclohexyl]amino]cyclohexa-2,5-diene-1,4-dione;hydrochloride?
2-[[4-(dimethylamino)cyclohexyl]amino]cyclohexa-2,5-diene-1,4-dione;hydrochloride has a molecular weight of 284.79 g/mol, XLogP of 1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(dimethylamino)cyclohexyl]amino]cyclohexa-2,5-diene-1,4-dione;hydrochloride is sourced from PubChem (CID 54604934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).