N-[N-(2-ethoxyphenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]-2-methylbenzamide

C25H31N5O2 — CID 46293220

IUPACN-[N-(2-ethoxyphenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]-2-methylbenzamide
SMILESCCOc1ccccc1N/C(=N/Cc1c(C)nn(CC)c1C)NC(=O)c1ccccc1C
InChIInChI=1S/C25H31N5O2/c1-6-30-19(5)21(18(4)29-30)16-26-25(27-22-14-10-11-15-23(22)32-7-2)28-24(31)20-13-9-8-12-17(20)3/h8-15H,6-7,16H2,1-5H3,(H2,26,27,28,31)
InChIKeyPWXQAFBMBHCQCJ-UHFFFAOYSA-N
MW433.56 g/mol
LogP4.63
Rot. Bonds7

About N-[N-(2-ethoxyphenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]-2-methylbenzamide

N-[N-(2-ethoxyphenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]-2-methylbenzamide (PubChem CID 46293220) has the molecular formula C25H31N5O2 and a molecular weight of 433.56 g/mol. Its IUPAC name is N-[N-(2-ethoxyphenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[N-(2-ethoxyphenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]-2-methylbenzamide
PubChem CID46293220
Molecular FormulaC25H31N5O2
Molecular Weight433.56 g/mol
Exact Mass433.25
IUPAC NameN-[N-(2-ethoxyphenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]-2-methylbenzamide
SMILESCCOc1ccccc1N/C(=N/Cc1c(C)nn(CC)c1C)NC(=O)c1ccccc1C
InChIInChI=1S/C25H31N5O2/c1-6-30-19(5)21(18(4)29-30)16-26-25(27-22-14-10-11-15-23(22)32-7-2)28-24(31)20-13-9-8-12-17(20)3/h8-15H,6-7,16H2,1-5H3,(H2,26,27,28,31)
InChIKeyPWXQAFBMBHCQCJ-UHFFFAOYSA-N
XLogP4.63
TPSA80.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.56
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-bromo-N-[N-(2-ethoxyphenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
CID 46293162
2-bromo-N-[N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(2-methylphenyl)carbamimidoyl]benzamide
CID 46293163
N-[N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(4-methylphenyl)carbamimidoyl]-2-methylbenzamide
CID 46293229
N-[N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(3-methylphenyl)carbamimidoyl]-2-methylbenzamide
CID 46293230
N-[N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(2-methoxyphenyl)carbamimidoyl]-3,4-dimethoxybenzamide
CID 46292952
N-[N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(2-methoxy-5-methylphenyl)carbamimidoyl]-2,3-dimethoxybenzamide
CID 46293103
N-[N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(2-methoxyphenyl)carbamimidoyl]-4-(trifluoromethyl)benzamide
CID 46292916
N-[N-(2,3-dimethylphenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]-3,4,5-trimethoxybenzamide
CID 46293260
N-[N-(2-methoxy-5-methylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-2-methylbenzamide
CID 46293702
N-[N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-N-(4-methoxyphenyl)carbamimidoyl]-2-methylbenzamide
CID 46294333
2-chloro-N-[N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(3-methylphenyl)carbamimidoyl]benzamide
CID 46293180
N-[N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(3-fluorophenyl)carbamimidoyl]-2-fluorobenzamide
CID 46292995

Frequently Asked Questions

What is the IUPAC name of N-[N-(2-ethoxyphenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]-2-methylbenzamide?
The IUPAC name of N-[N-(2-ethoxyphenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]-2-methylbenzamide (CID 46293220) is N-[N-(2-ethoxyphenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]-2-methylbenzamide.
What is the SMILES notation for N-[N-(2-ethoxyphenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]-2-methylbenzamide?
The canonical SMILES for N-[N-(2-ethoxyphenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]-2-methylbenzamide is CCOc1ccccc1N/C(=N/Cc1c(C)nn(CC)c1C)NC(=O)c1ccccc1C.
What is the InChIKey of N-[N-(2-ethoxyphenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]-2-methylbenzamide?
The InChIKey is PWXQAFBMBHCQCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O2/c1-6-30-19(5)21(18(4)29-30)16-26-25(27-22-14-10-11-15-23(22)32-7-2)28-24(31)20-13-9-8-12-17(20)3/h8-15H,6-7,16H2,1-5H3,(H2,26,27,28,31).
What are the key properties of N-[N-(2-ethoxyphenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]-2-methylbenzamide?
N-[N-(2-ethoxyphenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]-2-methylbenzamide has a molecular weight of 433.56 g/mol, XLogP of 4.63, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-(2-ethoxyphenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]-2-methylbenzamide is sourced from PubChem (CID 46293220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).