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

C25H31N5O — CID 46294276

IUPACN-[N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-N-(4-methylphenyl)carbamimidoyl]-3-methylbenzamide
SMILESCCn1nc(C)c(CC/N=C(\NC(=O)c2cccc(C)c2)Nc2ccc(C)cc2)c1C
InChIInChI=1S/C25H31N5O/c1-6-30-20(5)23(19(4)29-30)14-15-26-25(27-22-12-10-17(2)11-13-22)28-24(31)21-9-7-8-18(3)16-21/h7-13,16H,6,14-15H2,1-5H3,(H2,26,27,28,31)
InChIKeyNFHFONFLQKPMOA-UHFFFAOYSA-N
MW417.56 g/mol
LogP4.58
Rot. Bonds6

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

N-[N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-N-(4-methylphenyl)carbamimidoyl]-3-methylbenzamide (PubChem CID 46294276) has the molecular formula C25H31N5O and a molecular weight of 417.56 g/mol. Its IUPAC name is N-[N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-N-(4-methylphenyl)carbamimidoyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-N-(4-methylphenyl)carbamimidoyl]-3-methylbenzamide
PubChem CID46294276
Molecular FormulaC25H31N5O
Molecular Weight417.56 g/mol
Exact Mass417.25
IUPAC NameN-[N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-N-(4-methylphenyl)carbamimidoyl]-3-methylbenzamide
SMILESCCn1nc(C)c(CC/N=C(\NC(=O)c2cccc(C)c2)Nc2ccc(C)cc2)c1C
InChIInChI=1S/C25H31N5O/c1-6-30-20(5)23(19(4)29-30)14-15-26-25(27-22-12-10-17(2)11-13-22)28-24(31)21-9-7-8-18(3)16-21/h7-13,16H,6,14-15H2,1-5H3,(H2,26,27,28,31)
InChIKeyNFHFONFLQKPMOA-UHFFFAOYSA-N
XLogP4.58
TPSA71.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.56
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(4-methylphenyl)carbamimidoyl]-3-methylbenzamide
CID 46293039
N-[N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-N-(4-methylphenyl)carbamimidoyl]-3,4-dimethoxybenzamide
CID 46294275
N-[N-(2,5-dimethylphenyl)-N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]carbamimidoyl]benzamide
CID 46294258
N-[N-(4-ethoxyphenyl)-N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]carbamimidoyl]-3-fluorobenzamide
CID 46294165
ethyl 4-[[N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-N-(3-fluorobenzoyl)carbamimidoyl]amino]benzoate
CID 46294268
3-chloro-N-[N-(4-methylphenyl)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamimidoyl]benzamide
CID 46294611
N-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]carbamimidoyl]-3-fluorobenzamide
CID 46294482
N-[N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-N-(2-methoxyphenyl)carbamimidoyl]-4-methylbenzamide
CID 46294350
N-[N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-N-(3-ethylphenyl)carbamimidoyl]-4-methoxybenzamide
CID 46294323
N-[N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-N-(4-methoxyphenyl)carbamimidoyl]-2-methylbenzamide
CID 46294333
N-[N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-N-(4-methoxyphenyl)carbamimidoyl]-2,3-dimethoxybenzamide
CID 46294328
N-[N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(4-methylphenyl)carbamimidoyl]-2-methylbenzamide
CID 46293229

Frequently Asked Questions

What is the IUPAC name of N-[N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-N-(4-methylphenyl)carbamimidoyl]-3-methylbenzamide?
The IUPAC name of N-[N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-N-(4-methylphenyl)carbamimidoyl]-3-methylbenzamide (CID 46294276) is N-[N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-N-(4-methylphenyl)carbamimidoyl]-3-methylbenzamide.
What is the SMILES notation for N-[N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-N-(4-methylphenyl)carbamimidoyl]-3-methylbenzamide?
The canonical SMILES for N-[N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-N-(4-methylphenyl)carbamimidoyl]-3-methylbenzamide is CCn1nc(C)c(CC/N=C(\NC(=O)c2cccc(C)c2)Nc2ccc(C)cc2)c1C.
What is the InChIKey of N-[N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-N-(4-methylphenyl)carbamimidoyl]-3-methylbenzamide?
The InChIKey is NFHFONFLQKPMOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O/c1-6-30-20(5)23(19(4)29-30)14-15-26-25(27-22-12-10-17(2)11-13-22)28-24(31)21-9-7-8-18(3)16-21/h7-13,16H,6,14-15H2,1-5H3,(H2,26,27,28,31).
What are the key properties of N-[N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-N-(4-methylphenyl)carbamimidoyl]-3-methylbenzamide?
N-[N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-N-(4-methylphenyl)carbamimidoyl]-3-methylbenzamide has a molecular weight of 417.56 g/mol, XLogP of 4.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 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-methylphenyl)carbamimidoyl]-3-methylbenzamide is sourced from PubChem (CID 46294276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).