N-[4-[[9,10-dioxo-4-[4-(propanoylamino)anilino]anthracen-1-yl]amino]phenyl]propanamide

C32H28N4O4 — CID 21486208

IUPACN-[4-[[9,10-dioxo-4-[4-(propanoylamino)anilino]anthracen-1-yl]amino]phenyl]propanamide
SMILESCCC(=O)Nc1ccc(Nc2ccc(Nc3ccc(NC(=O)CC)cc3)c3c2C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C32H28N4O4/c1-3-27(37)35-21-13-9-19(10-14-21)33-25-17-18-26(34-20-11-15-22(16-12-20)36-28(38)4-2)30-29(25)31(39)23-7-5-6-8-24(23)32(30)40/h5-18,33-34H,3-4H2,1-2H3,(H,35,37)(H,36,38)
InChIKeyUMXFIHLBQXNFAM-UHFFFAOYSA-N
MW532.60 g/mol
LogP6.65
Rot. Bonds8

About N-[4-[[9,10-dioxo-4-[4-(propanoylamino)anilino]anthracen-1-yl]amino]phenyl]propanamide

N-[4-[[9,10-dioxo-4-[4-(propanoylamino)anilino]anthracen-1-yl]amino]phenyl]propanamide (PubChem CID 21486208) has the molecular formula C32H28N4O4 and a molecular weight of 532.60 g/mol. Its IUPAC name is N-[4-[[9,10-dioxo-4-[4-(propanoylamino)anilino]anthracen-1-yl]amino]phenyl]propanamide.

Molecular Properties

Compound NameN-[4-[[9,10-dioxo-4-[4-(propanoylamino)anilino]anthracen-1-yl]amino]phenyl]propanamide
PubChem CID21486208
Molecular FormulaC32H28N4O4
Molecular Weight532.60 g/mol
Exact Mass532.21
IUPAC NameN-[4-[[9,10-dioxo-4-[4-(propanoylamino)anilino]anthracen-1-yl]amino]phenyl]propanamide
SMILESCCC(=O)Nc1ccc(Nc2ccc(Nc3ccc(NC(=O)CC)cc3)c3c2C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C32H28N4O4/c1-3-27(37)35-21-13-9-19(10-14-21)33-25-17-18-26(34-20-11-15-22(16-12-20)36-28(38)4-2)30-29(25)31(39)23-7-5-6-8-24(23)32(30)40/h5-18,33-34H,3-4H2,1-2H3,(H,35,37)(H,36,38)
InChIKeyUMXFIHLBQXNFAM-UHFFFAOYSA-N
XLogP6.65
TPSA116.40 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.60
LogP ≤ 56.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[4-[[9,10-dioxo-4-[4-(propanoylamino)anilino]anthracen-1-yl]amino]phenyl]propanamide with MolForge

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Related Compounds

N-(4-anilino-9,10-dioxoanthracen-1-yl)acetamide
CID 5166275
N-(9,10-dioxoanthracen-2-yl)propanamide
CID 2871272
N-[4-[4-[(2-iodoacetyl)amino]-9,10-dioxoanthracen-1-yl]-9,10-dioxoanthracen-1-yl]propanamide
CID 89062106
N-[4-[(9,10-dioxoanthracen-1-yl)amino]phenyl]-2,2-dimethylbutanamide
CID 59414687
N-[4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]benzamide
CID 21486214
3-[[4-(4-methylanilino)-9,10-dioxoanthracen-1-yl]amino]propanoic acid
CID 16833215
2-chloro-N-[4-[(2-chloroacetyl)amino]-9,10-dioxoanthracen-1-yl]acetamide
CID 14220963
ethane;methane;N-phenylpropanamide
CID 159778408
N-[4-[(2-phenylacetyl)amino]phenyl]propanamide
CID 1274275
1-amino-4-anilinoanthracene-9,10-dione
CID 20419
CID 157497888
CID 157497888
1-amino-4-[4-(2-hydroxyethyl)anilino]anthracene-9,10-dione
CID 142876904

Frequently Asked Questions

What is the IUPAC name of N-[4-[[9,10-dioxo-4-[4-(propanoylamino)anilino]anthracen-1-yl]amino]phenyl]propanamide?
The IUPAC name of N-[4-[[9,10-dioxo-4-[4-(propanoylamino)anilino]anthracen-1-yl]amino]phenyl]propanamide (CID 21486208) is N-[4-[[9,10-dioxo-4-[4-(propanoylamino)anilino]anthracen-1-yl]amino]phenyl]propanamide.
What is the SMILES notation for N-[4-[[9,10-dioxo-4-[4-(propanoylamino)anilino]anthracen-1-yl]amino]phenyl]propanamide?
The canonical SMILES for N-[4-[[9,10-dioxo-4-[4-(propanoylamino)anilino]anthracen-1-yl]amino]phenyl]propanamide is CCC(=O)Nc1ccc(Nc2ccc(Nc3ccc(NC(=O)CC)cc3)c3c2C(=O)c2ccccc2C3=O)cc1.
What is the InChIKey of N-[4-[[9,10-dioxo-4-[4-(propanoylamino)anilino]anthracen-1-yl]amino]phenyl]propanamide?
The InChIKey is UMXFIHLBQXNFAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N4O4/c1-3-27(37)35-21-13-9-19(10-14-21)33-25-17-18-26(34-20-11-15-22(16-12-20)36-28(38)4-2)30-29(25)31(39)23-7-5-6-8-24(23)32(30)40/h5-18,33-34H,3-4H2,1-2H3,(H,35,37)(H,36,38).
What are the key properties of N-[4-[[9,10-dioxo-4-[4-(propanoylamino)anilino]anthracen-1-yl]amino]phenyl]propanamide?
N-[4-[[9,10-dioxo-4-[4-(propanoylamino)anilino]anthracen-1-yl]amino]phenyl]propanamide has a molecular weight of 532.60 g/mol, XLogP of 6.65, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[9,10-dioxo-4-[4-(propanoylamino)anilino]anthracen-1-yl]amino]phenyl]propanamide is sourced from PubChem (CID 21486208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).