2-[3-[[5-[3-[[(2-chloroacetyl)amino]methyl]-2,4,6-trimethylanilino]-9,10-dioxoanthracen-1-yl]amino]-2,4,6-trimethylphenyl]-N-(chloromethyl)acetamide

C38H38Cl2N4O4 — CID 22899489

IUPAC2-[3-[[5-[3-[[(2-chloroacetyl)amino]methyl]-2,4,6-trimethylanilino]-9,10-dioxoanthracen-1-yl]amino]-2,4,6-trimethylphenyl]-N-(chloromethyl)acetamide
SMILESCc1cc(C)c(Nc2cccc3c2C(=O)c2cccc(Nc4c(C)cc(C)c(CC(=O)NCCl)c4C)c2C3=O)c(C)c1CNC(=O)CCl
InChIInChI=1S/C38H38Cl2N4O4/c1-19-13-21(3)35(23(5)27(19)15-31(45)42-18-40)43-29-11-7-9-25-33(29)37(47)26-10-8-12-30(34(26)38(25)48)44-36-22(4)14-20(2)28(24(36)6)17-41-32(46)16-39/h7-14,43-44H,15-18H2,1-6H3,(H,41,46)(H,42,45)
InChIKeySFVKDLXPZCLYJJ-UHFFFAOYSA-N
MW685.65 g/mol
LogP7.51
Rot. Bonds10

About 2-[3-[[5-[3-[[(2-chloroacetyl)amino]methyl]-2,4,6-trimethylanilino]-9,10-dioxoanthracen-1-yl]amino]-2,4,6-trimethylphenyl]-N-(chloromethyl)acetamide

2-[3-[[5-[3-[[(2-chloroacetyl)amino]methyl]-2,4,6-trimethylanilino]-9,10-dioxoanthracen-1-yl]amino]-2,4,6-trimethylphenyl]-N-(chloromethyl)acetamide (PubChem CID 22899489) has the molecular formula C38H38Cl2N4O4 and a molecular weight of 685.65 g/mol. Its IUPAC name is 2-[3-[[5-[3-[[(2-chloroacetyl)amino]methyl]-2,4,6-trimethylanilino]-9,10-dioxoanthracen-1-yl]amino]-2,4,6-trimethylphenyl]-N-(chloromethyl)acetamide.

Molecular Properties

Compound Name2-[3-[[5-[3-[[(2-chloroacetyl)amino]methyl]-2,4,6-trimethylanilino]-9,10-dioxoanthracen-1-yl]amino]-2,4,6-trimethylphenyl]-N-(chloromethyl)acetamide
PubChem CID22899489
Molecular FormulaC38H38Cl2N4O4
Molecular Weight685.65 g/mol
Exact Mass684.23
IUPAC Name2-[3-[[5-[3-[[(2-chloroacetyl)amino]methyl]-2,4,6-trimethylanilino]-9,10-dioxoanthracen-1-yl]amino]-2,4,6-trimethylphenyl]-N-(chloromethyl)acetamide
SMILESCc1cc(C)c(Nc2cccc3c2C(=O)c2cccc(Nc4c(C)cc(C)c(CC(=O)NCCl)c4C)c2C3=O)c(C)c1CNC(=O)CCl
InChIInChI=1S/C38H38Cl2N4O4/c1-19-13-21(3)35(23(5)27(19)15-31(45)42-18-40)43-29-11-7-9-25-33(29)37(47)26-10-8-12-30(34(26)38(25)48)44-36-22(4)14-20(2)28(24(36)6)17-41-32(46)16-39/h7-14,43-44H,15-18H2,1-6H3,(H,41,46)(H,42,45)
InChIKeySFVKDLXPZCLYJJ-UHFFFAOYSA-N
XLogP7.51
TPSA116.40 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.65
LogP ≤ 57.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

1,5-bis(2,3-dimethylanilino)anthracene-9,10-dione
CID 22756931
N-[2-[(2-chloroacetyl)amino]-9,10-dioxoanthracen-1-yl]-2-methylbenzamide
CID 53374197
2-chloro-N-[(2-methylphenyl)methyl]acetamide
CID 9291148
2-(2,6-dichlorophenyl)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]acetamide
CID 17405202
2-chloro-N-[4-[(2-chloroacetyl)amino]-9,10-dioxoanthracen-1-yl]acetamide
CID 14220963
2-[[5-[2-(hydrazinecarbonyl)anilino]-9,10-dioxoanthracen-1-yl]amino]benzohydrazide
CID 70829188
2-chloro-N-[(3-cyclopropyl-2-methylphenyl)methyl]acetamide
CID 166430876
N-[(5-bromo-2-methylphenyl)methyl]-2-chloroacetamide
CID 115162022
N-[4,5-bis(3-methoxypropoxy)-9,10-dioxoanthracen-2-yl]-2-chloroacetamide
CID 155514530
3-chloro-N-[(2,3,5,6-tetramethylphenyl)methyl]propanamide
CID 115162496
N-[(4-tert-butyl-2-methylphenyl)methyl]-2-chloroacetamide
CID 115162010
2-chloro-N-[3-phenyl-2-(2-phenylanilino)phenyl]acetamide
CID 150000965

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[5-[3-[[(2-chloroacetyl)amino]methyl]-2,4,6-trimethylanilino]-9,10-dioxoanthracen-1-yl]amino]-2,4,6-trimethylphenyl]-N-(chloromethyl)acetamide?
The IUPAC name of 2-[3-[[5-[3-[[(2-chloroacetyl)amino]methyl]-2,4,6-trimethylanilino]-9,10-dioxoanthracen-1-yl]amino]-2,4,6-trimethylphenyl]-N-(chloromethyl)acetamide (CID 22899489) is 2-[3-[[5-[3-[[(2-chloroacetyl)amino]methyl]-2,4,6-trimethylanilino]-9,10-dioxoanthracen-1-yl]amino]-2,4,6-trimethylphenyl]-N-(chloromethyl)acetamide.
What is the SMILES notation for 2-[3-[[5-[3-[[(2-chloroacetyl)amino]methyl]-2,4,6-trimethylanilino]-9,10-dioxoanthracen-1-yl]amino]-2,4,6-trimethylphenyl]-N-(chloromethyl)acetamide?
The canonical SMILES for 2-[3-[[5-[3-[[(2-chloroacetyl)amino]methyl]-2,4,6-trimethylanilino]-9,10-dioxoanthracen-1-yl]amino]-2,4,6-trimethylphenyl]-N-(chloromethyl)acetamide is Cc1cc(C)c(Nc2cccc3c2C(=O)c2cccc(Nc4c(C)cc(C)c(CC(=O)NCCl)c4C)c2C3=O)c(C)c1CNC(=O)CCl.
What is the InChIKey of 2-[3-[[5-[3-[[(2-chloroacetyl)amino]methyl]-2,4,6-trimethylanilino]-9,10-dioxoanthracen-1-yl]amino]-2,4,6-trimethylphenyl]-N-(chloromethyl)acetamide?
The InChIKey is SFVKDLXPZCLYJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38Cl2N4O4/c1-19-13-21(3)35(23(5)27(19)15-31(45)42-18-40)43-29-11-7-9-25-33(29)37(47)26-10-8-12-30(34(26)38(25)48)44-36-22(4)14-20(2)28(24(36)6)17-41-32(46)16-39/h7-14,43-44H,15-18H2,1-6H3,(H,41,46)(H,42,45).
What are the key properties of 2-[3-[[5-[3-[[(2-chloroacetyl)amino]methyl]-2,4,6-trimethylanilino]-9,10-dioxoanthracen-1-yl]amino]-2,4,6-trimethylphenyl]-N-(chloromethyl)acetamide?
2-[3-[[5-[3-[[(2-chloroacetyl)amino]methyl]-2,4,6-trimethylanilino]-9,10-dioxoanthracen-1-yl]amino]-2,4,6-trimethylphenyl]-N-(chloromethyl)acetamide has a molecular weight of 685.65 g/mol, XLogP of 7.51, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[5-[3-[[(2-chloroacetyl)amino]methyl]-2,4,6-trimethylanilino]-9,10-dioxoanthracen-1-yl]amino]-2,4,6-trimethylphenyl]-N-(chloromethyl)acetamide is sourced from PubChem (CID 22899489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).