N-(5-amino-9,10-dioxoanthracen-1-yl)cyclohexanecarboxamide

C21H20N2O3 — CID 154102442

IUPACN-(5-amino-9,10-dioxoanthracen-1-yl)cyclohexanecarboxamide
SMILESNc1cccc2c1C(=O)c1cccc(NC(=O)C3CCCCC3)c1C2=O
InChIInChI=1S/C21H20N2O3/c22-15-10-4-8-13-17(15)19(24)14-9-5-11-16(18(14)20(13)25)23-21(26)12-6-2-1-3-7-12/h4-5,8-12H,1-3,6-7,22H2,(H,23,26)
InChIKeyMIRGIHSWTSRWKR-UHFFFAOYSA-N
MW348.40 g/mol
LogP3.56
Rot. Bonds2

About N-(5-amino-9,10-dioxoanthracen-1-yl)cyclohexanecarboxamide

N-(5-amino-9,10-dioxoanthracen-1-yl)cyclohexanecarboxamide (PubChem CID 154102442) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is N-(5-amino-9,10-dioxoanthracen-1-yl)cyclohexanecarboxamide.

Molecular Properties

Compound NameN-(5-amino-9,10-dioxoanthracen-1-yl)cyclohexanecarboxamide
PubChem CID154102442
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC NameN-(5-amino-9,10-dioxoanthracen-1-yl)cyclohexanecarboxamide
SMILESNc1cccc2c1C(=O)c1cccc(NC(=O)C3CCCCC3)c1C2=O
InChIInChI=1S/C21H20N2O3/c22-15-10-4-8-13-17(15)19(24)14-9-5-11-16(18(14)20(13)25)23-21(26)12-6-2-1-3-7-12/h4-5,8-12H,1-3,6-7,22H2,(H,23,26)
InChIKeyMIRGIHSWTSRWKR-UHFFFAOYSA-N
XLogP3.56
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(5-amino-9,10-dioxoanthracen-1-yl)cyclohexanecarboxamide?
The IUPAC name of N-(5-amino-9,10-dioxoanthracen-1-yl)cyclohexanecarboxamide (CID 154102442) is N-(5-amino-9,10-dioxoanthracen-1-yl)cyclohexanecarboxamide.
What is the SMILES notation for N-(5-amino-9,10-dioxoanthracen-1-yl)cyclohexanecarboxamide?
The canonical SMILES for N-(5-amino-9,10-dioxoanthracen-1-yl)cyclohexanecarboxamide is Nc1cccc2c1C(=O)c1cccc(NC(=O)C3CCCCC3)c1C2=O.
What is the InChIKey of N-(5-amino-9,10-dioxoanthracen-1-yl)cyclohexanecarboxamide?
The InChIKey is MIRGIHSWTSRWKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3/c22-15-10-4-8-13-17(15)19(24)14-9-5-11-16(18(14)20(13)25)23-21(26)12-6-2-1-3-7-12/h4-5,8-12H,1-3,6-7,22H2,(H,23,26).
What are the key properties of N-(5-amino-9,10-dioxoanthracen-1-yl)cyclohexanecarboxamide?
N-(5-amino-9,10-dioxoanthracen-1-yl)cyclohexanecarboxamide has a molecular weight of 348.40 g/mol, XLogP of 3.56, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-amino-9,10-dioxoanthracen-1-yl)cyclohexanecarboxamide is sourced from PubChem (CID 154102442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).