N-[N-(4-ethoxyphenyl)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamimidoyl]-4-fluorobenzamide

C24H28FN5O2 — CID 46294521

IUPACN-[N-(4-ethoxyphenyl)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamimidoyl]-4-fluorobenzamide
SMILESCCOc1ccc(N/C(=N/CCc2c(C)nn(C)c2C)NC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C24H28FN5O2/c1-5-32-21-12-10-20(11-13-21)27-24(28-23(31)18-6-8-19(25)9-7-18)26-15-14-22-16(2)29-30(4)17(22)3/h6-13H,5,14-15H2,1-4H3,(H2,26,27,28,31)
InChIKeyYMLNIMMILNIQNV-UHFFFAOYSA-N
MW437.52 g/mol
LogP4.02
Rot. Bonds7

About N-[N-(4-ethoxyphenyl)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamimidoyl]-4-fluorobenzamide

N-[N-(4-ethoxyphenyl)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamimidoyl]-4-fluorobenzamide (PubChem CID 46294521) has the molecular formula C24H28FN5O2 and a molecular weight of 437.52 g/mol. Its IUPAC name is N-[N-(4-ethoxyphenyl)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamimidoyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[N-(4-ethoxyphenyl)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamimidoyl]-4-fluorobenzamide
PubChem CID46294521
Molecular FormulaC24H28FN5O2
Molecular Weight437.52 g/mol
Exact Mass437.22
IUPAC NameN-[N-(4-ethoxyphenyl)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamimidoyl]-4-fluorobenzamide
SMILESCCOc1ccc(N/C(=N/CCc2c(C)nn(C)c2C)NC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C24H28FN5O2/c1-5-32-21-12-10-20(11-13-21)27-24(28-23(31)18-6-8-19(25)9-7-18)26-15-14-22-16(2)29-30(4)17(22)3/h6-13H,5,14-15H2,1-4H3,(H2,26,27,28,31)
InChIKeyYMLNIMMILNIQNV-UHFFFAOYSA-N
XLogP4.02
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 ≤ 54.02
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-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamimidoyl]benzamide
CID 46294523
N-[N-(4-methoxyphenyl)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamimidoyl]benzamide
CID 46294654
N-[N-(4-ethoxyphenyl)-N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]carbamimidoyl]-3-fluorobenzamide
CID 46294165
4-fluoro-N-[N-(2-fluorophenyl)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamimidoyl]benzamide
CID 46294688
N-[N-(4-chloro-2-methylphenyl)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamimidoyl]-4-fluorobenzamide
CID 46294802
N-[N-(3-methoxyphenyl)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamimidoyl]-4-(trifluoromethyl)benzamide
CID 46294557
N-[N-(3-methoxyphenyl)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamimidoyl]-3,5-dimethylbenzamide
CID 46294562
N-[N-(2-methoxyphenyl)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamimidoyl]-4-methylbenzamide
CID 46294666
3-chloro-N-[N-(4-methylphenyl)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamimidoyl]benzamide
CID 46294611
ethyl 4-[[N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-N-(3-fluorobenzoyl)carbamimidoyl]amino]benzoate
CID 46294268
N-[N-(3-chlorophenyl)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamimidoyl]benzamide
CID 46294644
3,4-difluoro-N-[N-(3-methylsulfanylphenyl)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamimidoyl]benzamide
CID 46294695

Frequently Asked Questions

What is the IUPAC name of N-[N-(4-ethoxyphenyl)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamimidoyl]-4-fluorobenzamide?
The IUPAC name of N-[N-(4-ethoxyphenyl)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamimidoyl]-4-fluorobenzamide (CID 46294521) is N-[N-(4-ethoxyphenyl)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamimidoyl]-4-fluorobenzamide.
What is the SMILES notation for N-[N-(4-ethoxyphenyl)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamimidoyl]-4-fluorobenzamide?
The canonical SMILES for N-[N-(4-ethoxyphenyl)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamimidoyl]-4-fluorobenzamide is CCOc1ccc(N/C(=N/CCc2c(C)nn(C)c2C)NC(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of N-[N-(4-ethoxyphenyl)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamimidoyl]-4-fluorobenzamide?
The InChIKey is YMLNIMMILNIQNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN5O2/c1-5-32-21-12-10-20(11-13-21)27-24(28-23(31)18-6-8-19(25)9-7-18)26-15-14-22-16(2)29-30(4)17(22)3/h6-13H,5,14-15H2,1-4H3,(H2,26,27,28,31).
What are the key properties of N-[N-(4-ethoxyphenyl)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamimidoyl]-4-fluorobenzamide?
N-[N-(4-ethoxyphenyl)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamimidoyl]-4-fluorobenzamide has a molecular weight of 437.52 g/mol, XLogP of 4.02, 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'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamimidoyl]-4-fluorobenzamide is sourced from PubChem (CID 46294521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).