1,4-diamino-3-formyl-N-[3-(2-methoxyethoxy)propyl]-N-methyl-9,10-dioxoanthracene-2-carboxamide

C23H25N3O6 — CID 143039084

IUPAC1,4-diamino-3-formyl-N-[3-(2-methoxyethoxy)propyl]-N-methyl-9,10-dioxoanthracene-2-carboxamide
SMILESCOCCOCCCN(C)C(=O)c1c(N)c2c(c(N)c1C=O)C(=O)c1ccccc1C2=O
InChIInChI=1S/C23H25N3O6/c1-26(8-5-9-32-11-10-31-2)23(30)16-15(12-27)19(24)17-18(20(16)25)22(29)14-7-4-3-6-13(14)21(17)28/h3-4,6-7,12H,5,8-11,24-25H2,1-2H3
InChIKeyCTYIJXAUGDDDRR-UHFFFAOYSA-N
MW439.47 g/mol
LogP1.56
Rot. Bonds9

About 1,4-diamino-3-formyl-N-[3-(2-methoxyethoxy)propyl]-N-methyl-9,10-dioxoanthracene-2-carboxamide

1,4-diamino-3-formyl-N-[3-(2-methoxyethoxy)propyl]-N-methyl-9,10-dioxoanthracene-2-carboxamide (PubChem CID 143039084) has the molecular formula C23H25N3O6 and a molecular weight of 439.47 g/mol. Its IUPAC name is 1,4-diamino-3-formyl-N-[3-(2-methoxyethoxy)propyl]-N-methyl-9,10-dioxoanthracene-2-carboxamide.

Molecular Properties

Compound Name1,4-diamino-3-formyl-N-[3-(2-methoxyethoxy)propyl]-N-methyl-9,10-dioxoanthracene-2-carboxamide
PubChem CID143039084
Molecular FormulaC23H25N3O6
Molecular Weight439.47 g/mol
Exact Mass439.17
IUPAC Name1,4-diamino-3-formyl-N-[3-(2-methoxyethoxy)propyl]-N-methyl-9,10-dioxoanthracene-2-carboxamide
SMILESCOCCOCCCN(C)C(=O)c1c(N)c2c(c(N)c1C=O)C(=O)c1ccccc1C2=O
InChIInChI=1S/C23H25N3O6/c1-26(8-5-9-32-11-10-31-2)23(30)16-15(12-27)19(24)17-18(20(16)25)22(29)14-7-4-3-6-13(14)21(17)28/h3-4,6-7,12H,5,8-11,24-25H2,1-2H3
InChIKeyCTYIJXAUGDDDRR-UHFFFAOYSA-N
XLogP1.56
TPSA142.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,4-diamino-3-formyl-N-[3-(2-methoxyethoxy)propyl]-N-methyl-9,10-dioxoanthracene-2-carboxamide?
The IUPAC name of 1,4-diamino-3-formyl-N-[3-(2-methoxyethoxy)propyl]-N-methyl-9,10-dioxoanthracene-2-carboxamide (CID 143039084) is 1,4-diamino-3-formyl-N-[3-(2-methoxyethoxy)propyl]-N-methyl-9,10-dioxoanthracene-2-carboxamide.
What is the SMILES notation for 1,4-diamino-3-formyl-N-[3-(2-methoxyethoxy)propyl]-N-methyl-9,10-dioxoanthracene-2-carboxamide?
The canonical SMILES for 1,4-diamino-3-formyl-N-[3-(2-methoxyethoxy)propyl]-N-methyl-9,10-dioxoanthracene-2-carboxamide is COCCOCCCN(C)C(=O)c1c(N)c2c(c(N)c1C=O)C(=O)c1ccccc1C2=O.
What is the InChIKey of 1,4-diamino-3-formyl-N-[3-(2-methoxyethoxy)propyl]-N-methyl-9,10-dioxoanthracene-2-carboxamide?
The InChIKey is CTYIJXAUGDDDRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O6/c1-26(8-5-9-32-11-10-31-2)23(30)16-15(12-27)19(24)17-18(20(16)25)22(29)14-7-4-3-6-13(14)21(17)28/h3-4,6-7,12H,5,8-11,24-25H2,1-2H3.
What are the key properties of 1,4-diamino-3-formyl-N-[3-(2-methoxyethoxy)propyl]-N-methyl-9,10-dioxoanthracene-2-carboxamide?
1,4-diamino-3-formyl-N-[3-(2-methoxyethoxy)propyl]-N-methyl-9,10-dioxoanthracene-2-carboxamide has a molecular weight of 439.47 g/mol, XLogP of 1.56, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diamino-3-formyl-N-[3-(2-methoxyethoxy)propyl]-N-methyl-9,10-dioxoanthracene-2-carboxamide is sourced from PubChem (CID 143039084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).