N-[4-[N-(2-methylpropyl)anilino]-9,10-dioxoanthracen-1-yl]benzamide

C31H26N2O3 — CID 70534243

IUPACN-[4-[N-(2-methylpropyl)anilino]-9,10-dioxoanthracen-1-yl]benzamide
SMILESCC(C)CN(c1ccccc1)c1ccc(NC(=O)c2ccccc2)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C31H26N2O3/c1-20(2)19-33(22-13-7-4-8-14-22)26-18-17-25(32-31(36)21-11-5-3-6-12-21)27-28(26)30(35)24-16-10-9-15-23(24)29(27)34/h3-18,20H,19H2,1-2H3,(H,32,36)
InChIKeyPCOGERBHAIGKJD-UHFFFAOYSA-N
MW474.56 g/mol
LogP6.51
Rot. Bonds6

About N-[4-[N-(2-methylpropyl)anilino]-9,10-dioxoanthracen-1-yl]benzamide

N-[4-[N-(2-methylpropyl)anilino]-9,10-dioxoanthracen-1-yl]benzamide (PubChem CID 70534243) has the molecular formula C31H26N2O3 and a molecular weight of 474.56 g/mol. Its IUPAC name is N-[4-[N-(2-methylpropyl)anilino]-9,10-dioxoanthracen-1-yl]benzamide.

Molecular Properties

Compound NameN-[4-[N-(2-methylpropyl)anilino]-9,10-dioxoanthracen-1-yl]benzamide
PubChem CID70534243
Molecular FormulaC31H26N2O3
Molecular Weight474.56 g/mol
Exact Mass474.19
IUPAC NameN-[4-[N-(2-methylpropyl)anilino]-9,10-dioxoanthracen-1-yl]benzamide
SMILESCC(C)CN(c1ccccc1)c1ccc(NC(=O)c2ccccc2)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C31H26N2O3/c1-20(2)19-33(22-13-7-4-8-14-22)26-18-17-25(32-31(36)21-11-5-3-6-12-21)27-28(26)30(35)24-16-10-9-15-23(24)29(27)34/h3-18,20H,19H2,1-2H3,(H,32,36)
InChIKeyPCOGERBHAIGKJD-UHFFFAOYSA-N
XLogP6.51
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.56
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[4-[N-(2-methylpropyl)anilino]-9,10-dioxoanthracen-1-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(8-benzamido-9,10-dioxoanthracen-1-yl)benzamide
CID 2839734
butyl 4-[[4-[(4-butoxycarbonylbenzoyl)amino]-9,10-dioxoanthracen-1-yl]carbamoyl]benzoate
CID 6144251
N-(6-benzamido-1,5-dichloro-9,10-dioxoanthracen-2-yl)benzamide
CID 10962330
2-chloro-N-[4-[(2-chloroacetyl)amino]-9,10-dioxoanthracen-1-yl]acetamide
CID 14220963
N-(4-amino-9,10-dioxoanthracen-1-yl)-4-butylbenzamide
CID 3089345
N-(5-amino-9,10-dioxoanthracen-1-yl)acetamide;N-(5-amino-9,10-dioxoanthracen-1-yl)benzamide
CID 19828301
N-(9,10-dioxo-1-phenoxyanthracen-2-yl)benzamide
CID 56695964
N-[4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]benzamide
CID 21486214
N-(4-amino-9,10-dioxoanthracen-1-yl)-4-butoxybenzamide
CID 102093473
1,4-bis(N-methylanilino)anthracene-9,10-dione
CID 101406322
N-[4-(benzylamino)-9,10-dioxoanthracen-1-yl]-N-methylacetamide
CID 102057902
methyl 4-[(9,10-dioxoanthracen-1-yl)carbamoyl]benzoate
CID 4138390

Frequently Asked Questions

What is the IUPAC name of N-[4-[N-(2-methylpropyl)anilino]-9,10-dioxoanthracen-1-yl]benzamide?
The IUPAC name of N-[4-[N-(2-methylpropyl)anilino]-9,10-dioxoanthracen-1-yl]benzamide (CID 70534243) is N-[4-[N-(2-methylpropyl)anilino]-9,10-dioxoanthracen-1-yl]benzamide.
What is the SMILES notation for N-[4-[N-(2-methylpropyl)anilino]-9,10-dioxoanthracen-1-yl]benzamide?
The canonical SMILES for N-[4-[N-(2-methylpropyl)anilino]-9,10-dioxoanthracen-1-yl]benzamide is CC(C)CN(c1ccccc1)c1ccc(NC(=O)c2ccccc2)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of N-[4-[N-(2-methylpropyl)anilino]-9,10-dioxoanthracen-1-yl]benzamide?
The InChIKey is PCOGERBHAIGKJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N2O3/c1-20(2)19-33(22-13-7-4-8-14-22)26-18-17-25(32-31(36)21-11-5-3-6-12-21)27-28(26)30(35)24-16-10-9-15-23(24)29(27)34/h3-18,20H,19H2,1-2H3,(H,32,36).
What are the key properties of N-[4-[N-(2-methylpropyl)anilino]-9,10-dioxoanthracen-1-yl]benzamide?
N-[4-[N-(2-methylpropyl)anilino]-9,10-dioxoanthracen-1-yl]benzamide has a molecular weight of 474.56 g/mol, XLogP of 6.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[N-(2-methylpropyl)anilino]-9,10-dioxoanthracen-1-yl]benzamide is sourced from PubChem (CID 70534243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).