ethyl 4-[[N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-N-(3-fluorobenzoyl)carbamimidoyl]amino]benzoate

C26H30FN5O3 — CID 46294268

IUPACethyl 4-[[N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-N-(3-fluorobenzoyl)carbamimidoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(N/C(=N/CCc2c(C)nn(CC)c2C)NC(=O)c2cccc(F)c2)cc1
InChIInChI=1S/C26H30FN5O3/c1-5-32-18(4)23(17(3)31-32)14-15-28-26(30-24(33)20-8-7-9-21(27)16-20)29-22-12-10-19(11-13-22)25(34)35-6-2/h7-13,16H,5-6,14-15H2,1-4H3,(H2,28,29,30,33)
InChIKeyRFTVECMLFNAEAX-UHFFFAOYSA-N
MW479.56 g/mol
LogP4.28
Rot. Bonds8

About ethyl 4-[[N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-N-(3-fluorobenzoyl)carbamimidoyl]amino]benzoate

ethyl 4-[[N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-N-(3-fluorobenzoyl)carbamimidoyl]amino]benzoate (PubChem CID 46294268) has the molecular formula C26H30FN5O3 and a molecular weight of 479.56 g/mol. Its IUPAC name is ethyl 4-[[N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-N-(3-fluorobenzoyl)carbamimidoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-N-(3-fluorobenzoyl)carbamimidoyl]amino]benzoate
PubChem CID46294268
Molecular FormulaC26H30FN5O3
Molecular Weight479.56 g/mol
Exact Mass479.23
IUPAC Nameethyl 4-[[N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-N-(3-fluorobenzoyl)carbamimidoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(N/C(=N/CCc2c(C)nn(CC)c2C)NC(=O)c2cccc(F)c2)cc1
InChIInChI=1S/C26H30FN5O3/c1-5-32-18(4)23(17(3)31-32)14-15-28-26(30-24(33)20-8-7-9-21(27)16-20)29-22-12-10-19(11-13-22)25(34)35-6-2/h7-13,16H,5-6,14-15H2,1-4H3,(H2,28,29,30,33)
InChIKeyRFTVECMLFNAEAX-UHFFFAOYSA-N
XLogP4.28
TPSA97.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.56
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 4-[[N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-N-(3-fluorobenzoyl)carbamimidoyl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[N-(4-ethoxyphenyl)-N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]carbamimidoyl]-3-fluorobenzamide
CID 46294165
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-(4-methylphenyl)carbamimidoyl]-3-methylbenzamide
CID 46294276
N-[N-(4-ethoxyphenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]-3-fluorobenzamide
CID 46293140
ethyl 4-[[N-(3,4-difluorobenzoyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]benzoate
CID 46293098
N-[N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-N-(4-methylphenyl)carbamimidoyl]-3,4-dimethoxybenzamide
CID 46294275
N-[N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-N-(3-ethylphenyl)carbamimidoyl]-4-methoxybenzamide
CID 46294323
N-[N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(4-methylphenyl)carbamimidoyl]-3-methylbenzamide
CID 46293039
N-[N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(2-methoxy-5-methylphenyl)carbamimidoyl]-3-fluorobenzamide
CID 46293156
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-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamimidoyl]-4-fluorobenzamide
CID 46294521
N-[N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-N-(4-methoxyphenyl)carbamimidoyl]-2-methylbenzamide
CID 46294333

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-N-(3-fluorobenzoyl)carbamimidoyl]amino]benzoate?
The IUPAC name of ethyl 4-[[N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-N-(3-fluorobenzoyl)carbamimidoyl]amino]benzoate (CID 46294268) is ethyl 4-[[N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-N-(3-fluorobenzoyl)carbamimidoyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-N-(3-fluorobenzoyl)carbamimidoyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-N-(3-fluorobenzoyl)carbamimidoyl]amino]benzoate is CCOC(=O)c1ccc(N/C(=N/CCc2c(C)nn(CC)c2C)NC(=O)c2cccc(F)c2)cc1.
What is the InChIKey of ethyl 4-[[N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-N-(3-fluorobenzoyl)carbamimidoyl]amino]benzoate?
The InChIKey is RFTVECMLFNAEAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN5O3/c1-5-32-18(4)23(17(3)31-32)14-15-28-26(30-24(33)20-8-7-9-21(27)16-20)29-22-12-10-19(11-13-22)25(34)35-6-2/h7-13,16H,5-6,14-15H2,1-4H3,(H2,28,29,30,33).
What are the key properties of ethyl 4-[[N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-N-(3-fluorobenzoyl)carbamimidoyl]amino]benzoate?
ethyl 4-[[N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-N-(3-fluorobenzoyl)carbamimidoyl]amino]benzoate has a molecular weight of 479.56 g/mol, XLogP of 4.28, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-N-(3-fluorobenzoyl)carbamimidoyl]amino]benzoate is sourced from PubChem (CID 46294268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).