3-[amino-(C-ethyl-N-methylcarbonimidoyl)amino]-N-(2-methylbutan-2-yl)-5-(4-methylphenyl)benzamide

C23H32N4O — CID 145172869

IUPAC3-[amino-(C-ethyl-N-methylcarbonimidoyl)amino]-N-(2-methylbutan-2-yl)-5-(4-methylphenyl)benzamide
SMILESCC/C(=N\C)N(N)c1cc(C(=O)NC(C)(C)CC)cc(-c2ccc(C)cc2)c1
InChIInChI=1S/C23H32N4O/c1-7-21(25-6)27(24)20-14-18(17-11-9-16(3)10-12-17)13-19(15-20)22(28)26-23(4,5)8-2/h9-15H,7-8,24H2,1-6H3,(H,26,28)/b25-21+
InChIKeyCADHQMAEQDPCHN-NJNXFGOHSA-N
MW380.54 g/mol
LogP4.70
Rot. Bonds6

About 3-[amino-(C-ethyl-N-methylcarbonimidoyl)amino]-N-(2-methylbutan-2-yl)-5-(4-methylphenyl)benzamide

3-[amino-(C-ethyl-N-methylcarbonimidoyl)amino]-N-(2-methylbutan-2-yl)-5-(4-methylphenyl)benzamide (PubChem CID 145172869) has the molecular formula C23H32N4O and a molecular weight of 380.54 g/mol. Its IUPAC name is 3-[amino-(C-ethyl-N-methylcarbonimidoyl)amino]-N-(2-methylbutan-2-yl)-5-(4-methylphenyl)benzamide.

Molecular Properties

Compound Name3-[amino-(C-ethyl-N-methylcarbonimidoyl)amino]-N-(2-methylbutan-2-yl)-5-(4-methylphenyl)benzamide
PubChem CID145172869
Molecular FormulaC23H32N4O
Molecular Weight380.54 g/mol
Exact Mass380.26
IUPAC Name3-[amino-(C-ethyl-N-methylcarbonimidoyl)amino]-N-(2-methylbutan-2-yl)-5-(4-methylphenyl)benzamide
SMILESCC/C(=N\C)N(N)c1cc(C(=O)NC(C)(C)CC)cc(-c2ccc(C)cc2)c1
InChIInChI=1S/C23H32N4O/c1-7-21(25-6)27(24)20-14-18(17-11-9-16(3)10-12-17)13-19(15-20)22(28)26-23(4,5)8-2/h9-15H,7-8,24H2,1-6H3,(H,26,28)/b25-21+
InChIKeyCADHQMAEQDPCHN-NJNXFGOHSA-N
XLogP4.70
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.54
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[amino-(C-ethyl-N-methylcarbonimidoyl)amino]-N-(2-methylbutan-2-yl)-5-(4-methylphenyl)benzamide?
The IUPAC name of 3-[amino-(C-ethyl-N-methylcarbonimidoyl)amino]-N-(2-methylbutan-2-yl)-5-(4-methylphenyl)benzamide (CID 145172869) is 3-[amino-(C-ethyl-N-methylcarbonimidoyl)amino]-N-(2-methylbutan-2-yl)-5-(4-methylphenyl)benzamide.
What is the SMILES notation for 3-[amino-(C-ethyl-N-methylcarbonimidoyl)amino]-N-(2-methylbutan-2-yl)-5-(4-methylphenyl)benzamide?
The canonical SMILES for 3-[amino-(C-ethyl-N-methylcarbonimidoyl)amino]-N-(2-methylbutan-2-yl)-5-(4-methylphenyl)benzamide is CC/C(=N\C)N(N)c1cc(C(=O)NC(C)(C)CC)cc(-c2ccc(C)cc2)c1.
What is the InChIKey of 3-[amino-(C-ethyl-N-methylcarbonimidoyl)amino]-N-(2-methylbutan-2-yl)-5-(4-methylphenyl)benzamide?
The InChIKey is CADHQMAEQDPCHN-NJNXFGOHSA-N. The full InChI is InChI=1S/C23H32N4O/c1-7-21(25-6)27(24)20-14-18(17-11-9-16(3)10-12-17)13-19(15-20)22(28)26-23(4,5)8-2/h9-15H,7-8,24H2,1-6H3,(H,26,28)/b25-21+.
What are the key properties of 3-[amino-(C-ethyl-N-methylcarbonimidoyl)amino]-N-(2-methylbutan-2-yl)-5-(4-methylphenyl)benzamide?
3-[amino-(C-ethyl-N-methylcarbonimidoyl)amino]-N-(2-methylbutan-2-yl)-5-(4-methylphenyl)benzamide has a molecular weight of 380.54 g/mol, XLogP of 4.70, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[amino-(C-ethyl-N-methylcarbonimidoyl)amino]-N-(2-methylbutan-2-yl)-5-(4-methylphenyl)benzamide is sourced from PubChem (CID 145172869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).