2,6-bis(4-aminobenzoyl)cyclohexan-1-one

C20H20N2O3 — CID 67815531

IUPAC2,6-bis(4-aminobenzoyl)cyclohexan-1-one
SMILESNc1ccc(C(=O)C2CCCC(C(=O)c3ccc(N)cc3)C2=O)cc1
InChIInChI=1S/C20H20N2O3/c21-14-8-4-12(5-9-14)18(23)16-2-1-3-17(20(16)25)19(24)13-6-10-15(22)11-7-13/h4-11,16-17H,1-3,21-22H2
InChIKeyFAQBTDRAUZLBBR-UHFFFAOYSA-N
MW336.39 g/mol
LogP2.90
Rot. Bonds4

About 2,6-bis(4-aminobenzoyl)cyclohexan-1-one

2,6-bis(4-aminobenzoyl)cyclohexan-1-one (PubChem CID 67815531) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is 2,6-bis(4-aminobenzoyl)cyclohexan-1-one.

Molecular Properties

Compound Name2,6-bis(4-aminobenzoyl)cyclohexan-1-one
PubChem CID67815531
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Name2,6-bis(4-aminobenzoyl)cyclohexan-1-one
SMILESNc1ccc(C(=O)C2CCCC(C(=O)c3ccc(N)cc3)C2=O)cc1
InChIInChI=1S/C20H20N2O3/c21-14-8-4-12(5-9-14)18(23)16-2-1-3-17(20(16)25)19(24)13-6-10-15(22)11-7-13/h4-11,16-17H,1-3,21-22H2
InChIKeyFAQBTDRAUZLBBR-UHFFFAOYSA-N
XLogP2.90
TPSA103.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-bis(4-aminobenzoyl)cyclohexan-1-one?
The IUPAC name of 2,6-bis(4-aminobenzoyl)cyclohexan-1-one (CID 67815531) is 2,6-bis(4-aminobenzoyl)cyclohexan-1-one.
What is the SMILES notation for 2,6-bis(4-aminobenzoyl)cyclohexan-1-one?
The canonical SMILES for 2,6-bis(4-aminobenzoyl)cyclohexan-1-one is Nc1ccc(C(=O)C2CCCC(C(=O)c3ccc(N)cc3)C2=O)cc1.
What is the InChIKey of 2,6-bis(4-aminobenzoyl)cyclohexan-1-one?
The InChIKey is FAQBTDRAUZLBBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3/c21-14-8-4-12(5-9-14)18(23)16-2-1-3-17(20(16)25)19(24)13-6-10-15(22)11-7-13/h4-11,16-17H,1-3,21-22H2.
What are the key properties of 2,6-bis(4-aminobenzoyl)cyclohexan-1-one?
2,6-bis(4-aminobenzoyl)cyclohexan-1-one has a molecular weight of 336.39 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(4-aminobenzoyl)cyclohexan-1-one is sourced from PubChem (CID 67815531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).