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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Related Compounds

1-acetyl-N-(9,10-dioxoanthracen-1-yl)piperidine-4-carboxamide
CID 108792195
N-[2-(cyclopentanecarbonylamino)phenyl]cyclopentanecarboxamide
CID 837694
1-cyclohexyl-3-(9,10-dioxoanthracen-1-yl)urea
CID 5011815
N-(2-methyl-1,3-dioxoisoindol-4-yl)cyclobutanecarboxamide
CID 47074120
N-(2,3-dichlorophenyl)cyclohexanecarboxamide
CID 836509
N-(2-amino-6-methylphenyl)cyclohexanecarboxamide
CID 43152327
N-(2-aminophenyl)-4-(cyclopentanecarbonylamino)cyclohexane-1-carboxamide;hydrochloride
CID 119422541
2-(cycloheptanecarbonylamino)benzoic acid
CID 55091870
N-(3-amino-4-pyridinyl)cyclooctanecarboxamide
CID 65019463
N-(2-carbamothioyl-3-methylphenyl)cyclohexanecarboxamide
CID 107805800
N-(2-bromophenyl)cyclopentanecarboxamide
CID 1228174
[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] cyclobutanecarboxylate
CID 55372469

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).