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

C25H31N5O2 — CID 46294333

IUPACN-[N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-N-(4-methoxyphenyl)carbamimidoyl]-2-methylbenzamide
SMILESCCn1nc(C)c(CC/N=C(\NC(=O)c2ccccc2C)Nc2ccc(OC)cc2)c1C
InChIInChI=1S/C25H31N5O2/c1-6-30-19(4)23(18(3)29-30)15-16-26-25(27-20-11-13-21(32-5)14-12-20)28-24(31)22-10-8-7-9-17(22)2/h7-14H,6,15-16H2,1-5H3,(H2,26,27,28,31)
InChIKeyTXBQTBKCQFGDLZ-UHFFFAOYSA-N
MW433.56 g/mol
LogP4.28
Rot. Bonds7

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

N-[N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-N-(4-methoxyphenyl)carbamimidoyl]-2-methylbenzamide (PubChem CID 46294333) has the molecular formula C25H31N5O2 and a molecular weight of 433.56 g/mol. Its IUPAC name is N-[N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-N-(4-methoxyphenyl)carbamimidoyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-N-(4-methoxyphenyl)carbamimidoyl]-2-methylbenzamide
PubChem CID46294333
Molecular FormulaC25H31N5O2
Molecular Weight433.56 g/mol
Exact Mass433.25
IUPAC NameN-[N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-N-(4-methoxyphenyl)carbamimidoyl]-2-methylbenzamide
SMILESCCn1nc(C)c(CC/N=C(\NC(=O)c2ccccc2C)Nc2ccc(OC)cc2)c1C
InChIInChI=1S/C25H31N5O2/c1-6-30-19(4)23(18(3)29-30)15-16-26-25(27-20-11-13-21(32-5)14-12-20)28-24(31)22-10-8-7-9-17(22)2/h7-14H,6,15-16H2,1-5H3,(H2,26,27,28,31)
InChIKeyTXBQTBKCQFGDLZ-UHFFFAOYSA-N
XLogP4.28
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 ≤ 54.28
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

N-[N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-N-(4-methoxyphenyl)carbamimidoyl]-2,3-dimethoxybenzamide
CID 46294328
2-chloro-N-[N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-N-(3-methoxyphenyl)carbamimidoyl]benzamide
CID 46294215
N-[N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(4-methylphenyl)carbamimidoyl]-2-methylbenzamide
CID 46293229
N-[N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-N-(3-ethylphenyl)carbamimidoyl]-4-methoxybenzamide
CID 46294323
N-[N-(4-methoxyphenyl)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamimidoyl]benzamide
CID 46294654
N-[N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-N-(4-methylphenyl)carbamimidoyl]-3,4-dimethoxybenzamide
CID 46294275
N-[N-(4-chloro-2-methylphenyl)-N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]carbamimidoyl]-4-methoxybenzamide
CID 46294505
N-[N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-N-(4-methylphenyl)carbamimidoyl]-3-methylbenzamide
CID 46294276
N-[N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(4-methoxyphenyl)carbamimidoyl]-3,5-dimethylbenzamide
CID 46293121
N-[N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(3-methylphenyl)carbamimidoyl]-2-methylbenzamide
CID 46293230
N-[N-(4-ethoxyphenyl)-N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]carbamimidoyl]-3-fluorobenzamide
CID 46294165
N-[N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-N-(2-methoxyphenyl)carbamimidoyl]-4-methylbenzamide
CID 46294350

Frequently Asked Questions

What is the IUPAC name of N-[N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-N-(4-methoxyphenyl)carbamimidoyl]-2-methylbenzamide?
The IUPAC name of N-[N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-N-(4-methoxyphenyl)carbamimidoyl]-2-methylbenzamide (CID 46294333) is N-[N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-N-(4-methoxyphenyl)carbamimidoyl]-2-methylbenzamide.
What is the SMILES notation for N-[N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-N-(4-methoxyphenyl)carbamimidoyl]-2-methylbenzamide?
The canonical SMILES for N-[N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-N-(4-methoxyphenyl)carbamimidoyl]-2-methylbenzamide is CCn1nc(C)c(CC/N=C(\NC(=O)c2ccccc2C)Nc2ccc(OC)cc2)c1C.
What is the InChIKey of N-[N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-N-(4-methoxyphenyl)carbamimidoyl]-2-methylbenzamide?
The InChIKey is TXBQTBKCQFGDLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O2/c1-6-30-19(4)23(18(3)29-30)15-16-26-25(27-20-11-13-21(32-5)14-12-20)28-24(31)22-10-8-7-9-17(22)2/h7-14H,6,15-16H2,1-5H3,(H2,26,27,28,31).
What are the key properties of N-[N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-N-(4-methoxyphenyl)carbamimidoyl]-2-methylbenzamide?
N-[N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-N-(4-methoxyphenyl)carbamimidoyl]-2-methylbenzamide has a molecular weight of 433.56 g/mol, XLogP of 4.28, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-N-(4-methoxyphenyl)carbamimidoyl]-2-methylbenzamide is sourced from PubChem (CID 46294333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).