N,N'-bis(2-methyl-9,10-dioxoanthracen-1-yl)propanediamide

C33H22N2O6 — CID 2749322

IUPACN,N'-bis(2-methyl-9,10-dioxoanthracen-1-yl)propanediamide
SMILESCc1ccc2c(c1NC(=O)CC(=O)Nc1c(C)ccc3c1C(=O)c1ccccc1C3=O)C(=O)c1ccccc1C2=O
InChIInChI=1S/C33H22N2O6/c1-16-11-13-22-26(32(40)20-9-5-3-7-18(20)30(22)38)28(16)34-24(36)15-25(37)35-29-17(2)12-14-23-27(29)33(41)21-10-6-4-8-19(21)31(23)39/h3-14H,15H2,1-2H3,(H,34,36)(H,35,37)
InChIKeyMMJMLRXZJFGGMT-UHFFFAOYSA-N
MW542.55 g/mol
LogP4.82
Rot. Bonds4

About N,N'-bis(2-methyl-9,10-dioxoanthracen-1-yl)propanediamide

N,N'-bis(2-methyl-9,10-dioxoanthracen-1-yl)propanediamide (PubChem CID 2749322) has the molecular formula C33H22N2O6 and a molecular weight of 542.55 g/mol. Its IUPAC name is N,N'-bis(2-methyl-9,10-dioxoanthracen-1-yl)propanediamide.

Molecular Properties

Compound NameN,N'-bis(2-methyl-9,10-dioxoanthracen-1-yl)propanediamide
PubChem CID2749322
Molecular FormulaC33H22N2O6
Molecular Weight542.55 g/mol
Exact Mass542.15
IUPAC NameN,N'-bis(2-methyl-9,10-dioxoanthracen-1-yl)propanediamide
SMILESCc1ccc2c(c1NC(=O)CC(=O)Nc1c(C)ccc3c1C(=O)c1ccccc1C3=O)C(=O)c1ccccc1C2=O
InChIInChI=1S/C33H22N2O6/c1-16-11-13-22-26(32(40)20-9-5-3-7-18(20)30(22)38)28(16)34-24(36)15-25(37)35-29-17(2)12-14-23-27(29)33(41)21-10-6-4-8-19(21)31(23)39/h3-14H,15H2,1-2H3,(H,34,36)(H,35,37)
InChIKeyMMJMLRXZJFGGMT-UHFFFAOYSA-N
XLogP4.82
TPSA126.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.55
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-methyl-N-(2-methyl-9,10-dioxoanthracen-1-yl)propanamide
CID 2752532
1-[(3-chloro-2-hydroxypropyl)amino]-2-methylanthracene-9,10-dione
CID 168640682
N-[2-[(2-chloroacetyl)amino]-9,10-dioxoanthracen-1-yl]-2-methylbenzamide
CID 53374197
N-(4-bromo-2-methyl-9,10-dioxoanthracen-1-yl)-3-oxobutanamide
CID 5083109
N'-(2,6-dimethylphenyl)-N-(9,10-dioxoanthracen-1-yl)oxamide
CID 13439298
4-chloro-N-[2-[(2-chloroacetyl)amino]-9,10-dioxoanthracen-1-yl]butanamide
CID 53374097
N-(2-formyl-9,10-dioxoanthracen-1-yl)acetamide
CID 2749308
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-9-oxofluorene-2-carboxamide
CID 42060741
(2-methyl-9,10-dioxoanthracen-1-yl) acetate
CID 5146503
anthracene-9,10-dione;1-methylanthracene-9,10-dione
CID 158636797
1-(ethylamino)-9,10-dioxoanthracene-2-carboxylate
CID 7064882
N'-(2,6-dimethylphenyl)-N-(2-methylphenyl)propanediamide
CID 108952911

Frequently Asked Questions

What is the IUPAC name of N,N'-bis(2-methyl-9,10-dioxoanthracen-1-yl)propanediamide?
The IUPAC name of N,N'-bis(2-methyl-9,10-dioxoanthracen-1-yl)propanediamide (CID 2749322) is N,N'-bis(2-methyl-9,10-dioxoanthracen-1-yl)propanediamide.
What is the SMILES notation for N,N'-bis(2-methyl-9,10-dioxoanthracen-1-yl)propanediamide?
The canonical SMILES for N,N'-bis(2-methyl-9,10-dioxoanthracen-1-yl)propanediamide is Cc1ccc2c(c1NC(=O)CC(=O)Nc1c(C)ccc3c1C(=O)c1ccccc1C3=O)C(=O)c1ccccc1C2=O.
What is the InChIKey of N,N'-bis(2-methyl-9,10-dioxoanthracen-1-yl)propanediamide?
The InChIKey is MMJMLRXZJFGGMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22N2O6/c1-16-11-13-22-26(32(40)20-9-5-3-7-18(20)30(22)38)28(16)34-24(36)15-25(37)35-29-17(2)12-14-23-27(29)33(41)21-10-6-4-8-19(21)31(23)39/h3-14H,15H2,1-2H3,(H,34,36)(H,35,37).
What are the key properties of N,N'-bis(2-methyl-9,10-dioxoanthracen-1-yl)propanediamide?
N,N'-bis(2-methyl-9,10-dioxoanthracen-1-yl)propanediamide has a molecular weight of 542.55 g/mol, XLogP of 4.82, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(2-methyl-9,10-dioxoanthracen-1-yl)propanediamide is sourced from PubChem (CID 2749322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).