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

C24H28FN5O2 — CID 46293140

IUPACN-[N-(4-ethoxyphenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]-3-fluorobenzamide
SMILESCCOc1ccc(N/C(=N/Cc2c(C)nn(CC)c2C)NC(=O)c2cccc(F)c2)cc1
InChIInChI=1S/C24H28FN5O2/c1-5-30-17(4)22(16(3)29-30)15-26-24(27-20-10-12-21(13-11-20)32-6-2)28-23(31)18-8-7-9-19(25)14-18/h7-14H,5-6,15H2,1-4H3,(H2,26,27,28,31)
InChIKeyNNLDCEUURPMTAT-UHFFFAOYSA-N
MW437.52 g/mol
LogP4.46
Rot. Bonds7

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

N-[N-(4-ethoxyphenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]-3-fluorobenzamide (PubChem CID 46293140) has the molecular formula C24H28FN5O2 and a molecular weight of 437.52 g/mol. Its IUPAC name is N-[N-(4-ethoxyphenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[N-(4-ethoxyphenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]-3-fluorobenzamide
PubChem CID46293140
Molecular FormulaC24H28FN5O2
Molecular Weight437.52 g/mol
Exact Mass437.22
IUPAC NameN-[N-(4-ethoxyphenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]-3-fluorobenzamide
SMILESCCOc1ccc(N/C(=N/Cc2c(C)nn(CC)c2C)NC(=O)c2cccc(F)c2)cc1
InChIInChI=1S/C24H28FN5O2/c1-5-30-17(4)22(16(3)29-30)15-26-24(27-20-10-12-21(13-11-20)32-6-2)28-23(31)18-8-7-9-19(25)14-18/h7-14H,5-6,15H2,1-4H3,(H2,26,27,28,31)
InChIKeyNNLDCEUURPMTAT-UHFFFAOYSA-N
XLogP4.46
TPSA80.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 54.46
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-(4-ethoxyphenyl)-N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]carbamimidoyl]-3-fluorobenzamide
CID 46294165
N-[N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(4-methylphenyl)carbamimidoyl]-3-methylbenzamide
CID 46293039
ethyl 4-[[N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-N-(3-fluorobenzoyl)carbamimidoyl]amino]benzoate
CID 46294268
N-[N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(2-methoxy-5-methylphenyl)carbamimidoyl]-3-fluorobenzamide
CID 46293156
ethyl 4-[[N-(3,4-difluorobenzoyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]benzoate
CID 46293098
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-fluorophenyl)carbamimidoyl]-2-fluorobenzamide
CID 46292995
N-[N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(4-propan-2-ylphenyl)carbamimidoyl]benzamide
CID 46293192
N-[N-(3,4-dimethoxyphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-3-fluorobenzamide
CID 46293613
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
4-acetamido-N-[N-(3,5-dimethylphenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
CID 46293077
N-[N-(3-bromophenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]-3-fluoro-4-methylbenzamide
CID 46293217

Frequently Asked Questions

What is the IUPAC name of N-[N-(4-ethoxyphenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]-3-fluorobenzamide?
The IUPAC name of N-[N-(4-ethoxyphenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]-3-fluorobenzamide (CID 46293140) is N-[N-(4-ethoxyphenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]-3-fluorobenzamide.
What is the SMILES notation for N-[N-(4-ethoxyphenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]-3-fluorobenzamide?
The canonical SMILES for N-[N-(4-ethoxyphenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]-3-fluorobenzamide is CCOc1ccc(N/C(=N/Cc2c(C)nn(CC)c2C)NC(=O)c2cccc(F)c2)cc1.
What is the InChIKey of N-[N-(4-ethoxyphenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]-3-fluorobenzamide?
The InChIKey is NNLDCEUURPMTAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN5O2/c1-5-30-17(4)22(16(3)29-30)15-26-24(27-20-10-12-21(13-11-20)32-6-2)28-23(31)18-8-7-9-19(25)14-18/h7-14H,5-6,15H2,1-4H3,(H2,26,27,28,31).
What are the key properties of N-[N-(4-ethoxyphenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]-3-fluorobenzamide?
N-[N-(4-ethoxyphenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]-3-fluorobenzamide has a molecular weight of 437.52 g/mol, XLogP of 4.46, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-(4-ethoxyphenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]-3-fluorobenzamide is sourced from PubChem (CID 46293140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).