N-[4-(benzylamino)-9,10-dioxoanthracen-1-yl]-N-methylacetamide

C24H20N2O3 — CID 102057902

IUPACN-[4-(benzylamino)-9,10-dioxoanthracen-1-yl]-N-methylacetamide
SMILESCC(=O)N(C)c1ccc(NCc2ccccc2)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C24H20N2O3/c1-15(27)26(2)20-13-12-19(25-14-16-8-4-3-5-9-16)21-22(20)24(29)18-11-7-6-10-17(18)23(21)28/h3-13,25H,14H2,1-2H3
InChIKeyVOWZPBJKDYEUTB-UHFFFAOYSA-N
MW384.44 g/mol
LogP4.06
Rot. Bonds4

About N-[4-(benzylamino)-9,10-dioxoanthracen-1-yl]-N-methylacetamide

N-[4-(benzylamino)-9,10-dioxoanthracen-1-yl]-N-methylacetamide (PubChem CID 102057902) has the molecular formula C24H20N2O3 and a molecular weight of 384.44 g/mol. Its IUPAC name is N-[4-(benzylamino)-9,10-dioxoanthracen-1-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-[4-(benzylamino)-9,10-dioxoanthracen-1-yl]-N-methylacetamide
PubChem CID102057902
Molecular FormulaC24H20N2O3
Molecular Weight384.44 g/mol
Exact Mass384.15
IUPAC NameN-[4-(benzylamino)-9,10-dioxoanthracen-1-yl]-N-methylacetamide
SMILESCC(=O)N(C)c1ccc(NCc2ccccc2)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C24H20N2O3/c1-15(27)26(2)20-13-12-19(25-14-16-8-4-3-5-9-16)21-22(20)24(29)18-11-7-6-10-17(18)23(21)28/h3-13,25H,14H2,1-2H3
InChIKeyVOWZPBJKDYEUTB-UHFFFAOYSA-N
XLogP4.06
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 54.06
H-Bond Donors ≤ 51
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'}

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Related Compounds

1,4,5,8-tetrakis(benzylamino)anthracene-9,10-dione
CID 154150456
1-(benzylamino)-4-(butylamino)anthracene-9,10-dione
CID 13380586
N-[2-[[4-(hydroxymethyl)phenyl]methylamino]phenyl]-N-methylacetamide
CID 110006672
1-(benzylamino)-4-phenylmethoxyanthracene-9,10-dione
CID 78210307
1-amino-4-(benzylamino)-2-[2-hydroxyethyl(methyl)amino]anthracene-9,10-dione
CID 7694267
2-[[4-(carboxymethylamino)-9,10-dioxoanthracen-1-yl]amino]acetic acid
CID 135183133
[1-amino-4-(benzylamino)-9,10-dioxoanthracen-2-yl] thiohypofluorite
CID 54379227
1,4-bis(N-methylanilino)anthracene-9,10-dione
CID 101406322
N-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-N-methylacetamide
CID 776376
[4-[(4-chlorophenyl)methylamino]-9,10-dioxoanthracen-1-yl] 4-methylbenzenesulfonate
CID 72546225
1,4-bis[(2,5-dihydroxyphenyl)methylamino]anthracene-9,10-dione
CID 154095434
(2S)-2-amino-N-[2-[[4-[2-[[(2S)-2-aminopropanoyl]amino]ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl]propanamide
CID 54590172

Frequently Asked Questions

What is the IUPAC name of N-[4-(benzylamino)-9,10-dioxoanthracen-1-yl]-N-methylacetamide?
The IUPAC name of N-[4-(benzylamino)-9,10-dioxoanthracen-1-yl]-N-methylacetamide (CID 102057902) is N-[4-(benzylamino)-9,10-dioxoanthracen-1-yl]-N-methylacetamide.
What is the SMILES notation for N-[4-(benzylamino)-9,10-dioxoanthracen-1-yl]-N-methylacetamide?
The canonical SMILES for N-[4-(benzylamino)-9,10-dioxoanthracen-1-yl]-N-methylacetamide is CC(=O)N(C)c1ccc(NCc2ccccc2)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of N-[4-(benzylamino)-9,10-dioxoanthracen-1-yl]-N-methylacetamide?
The InChIKey is VOWZPBJKDYEUTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O3/c1-15(27)26(2)20-13-12-19(25-14-16-8-4-3-5-9-16)21-22(20)24(29)18-11-7-6-10-17(18)23(21)28/h3-13,25H,14H2,1-2H3.
What are the key properties of N-[4-(benzylamino)-9,10-dioxoanthracen-1-yl]-N-methylacetamide?
N-[4-(benzylamino)-9,10-dioxoanthracen-1-yl]-N-methylacetamide has a molecular weight of 384.44 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(benzylamino)-9,10-dioxoanthracen-1-yl]-N-methylacetamide is sourced from PubChem (CID 102057902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).