N-[2-(3,4-dimethoxyphenyl)ethyl]-1-nitro-9,10-dioxoanthracene-2-carboxamide

C25H20N2O7 — CID 5124367

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-1-nitro-9,10-dioxoanthracene-2-carboxamide
SMILESCOc1ccc(CCNC(=O)c2ccc3c(c2[N+](=O)[O-])C(=O)c2ccccc2C3=O)cc1OC
InChIInChI=1S/C25H20N2O7/c1-33-19-10-7-14(13-20(19)34-2)11-12-26-25(30)18-9-8-17-21(22(18)27(31)32)24(29)16-6-4-3-5-15(16)23(17)28/h3-10,13H,11-12H2,1-2H3,(H,26,30)
InChIKeyFOSTWFJBUNCUPQ-UHFFFAOYSA-N
MW460.44 g/mol
LogP3.36
Rot. Bonds7

About N-[2-(3,4-dimethoxyphenyl)ethyl]-1-nitro-9,10-dioxoanthracene-2-carboxamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-1-nitro-9,10-dioxoanthracene-2-carboxamide (PubChem CID 5124367) has the molecular formula C25H20N2O7 and a molecular weight of 460.44 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-1-nitro-9,10-dioxoanthracene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-1-nitro-9,10-dioxoanthracene-2-carboxamide
PubChem CID5124367
Molecular FormulaC25H20N2O7
Molecular Weight460.44 g/mol
Exact Mass460.13
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-1-nitro-9,10-dioxoanthracene-2-carboxamide
SMILESCOc1ccc(CCNC(=O)c2ccc3c(c2[N+](=O)[O-])C(=O)c2ccccc2C3=O)cc1OC
InChIInChI=1S/C25H20N2O7/c1-33-19-10-7-14(13-20(19)34-2)11-12-26-25(30)18-9-8-17-21(22(18)27(31)32)24(29)16-6-4-3-5-15(16)23(17)28/h3-10,13H,11-12H2,1-2H3,(H,26,30)
InChIKeyFOSTWFJBUNCUPQ-UHFFFAOYSA-N
XLogP3.36
TPSA124.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.44
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-nitro-N'-(1-nitro-9,10-dioxoanthracene-2-carbonyl)-9,10-dioxoanthracene-2-carbohydrazide
CID 6115087
N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methoxy-2-nitrobenzamide
CID 47845610
2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]benzoic acid
CID 785993
5-chloro-N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-2-nitrobenzamide
CID 8528872
2-(aminomethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide
CID 110451906
N-[2-(3,4-dimethoxyphenyl)ethyl]-6-nitro-2-oxochromene-3-carboxamide
CID 1259055
2-anilino-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide
CID 27232143
N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-2-methylbenzamide
CID 27883593
2-bromo-N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]benzamide
CID 17480805
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-4-nitropyrazole-5-carboxamide
CID 19478338
2-chloro-N-[3-(3,4-dimethoxyphenyl)propyl]-4-nitrobenzamide
CID 48586122
5-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-fluorobenzamide
CID 9083338

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-1-nitro-9,10-dioxoanthracene-2-carboxamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-1-nitro-9,10-dioxoanthracene-2-carboxamide (CID 5124367) is N-[2-(3,4-dimethoxyphenyl)ethyl]-1-nitro-9,10-dioxoanthracene-2-carboxamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-1-nitro-9,10-dioxoanthracene-2-carboxamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-1-nitro-9,10-dioxoanthracene-2-carboxamide is COc1ccc(CCNC(=O)c2ccc3c(c2[N+](=O)[O-])C(=O)c2ccccc2C3=O)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-1-nitro-9,10-dioxoanthracene-2-carboxamide?
The InChIKey is FOSTWFJBUNCUPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O7/c1-33-19-10-7-14(13-20(19)34-2)11-12-26-25(30)18-9-8-17-21(22(18)27(31)32)24(29)16-6-4-3-5-15(16)23(17)28/h3-10,13H,11-12H2,1-2H3,(H,26,30).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-1-nitro-9,10-dioxoanthracene-2-carboxamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-nitro-9,10-dioxoanthracene-2-carboxamide has a molecular weight of 460.44 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-1-nitro-9,10-dioxoanthracene-2-carboxamide is sourced from PubChem (CID 5124367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).