N-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]carbamimidoyl]-3-fluorobenzamide

C25H28FN5O3 — CID 46294482

IUPACN-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]carbamimidoyl]-3-fluorobenzamide
SMILESCCn1nc(C)c(CC/N=C(\NC(=O)c2cccc(F)c2)Nc2ccc3c(c2)OCCO3)c1C
InChIInChI=1S/C25H28FN5O3/c1-4-31-17(3)21(16(2)30-31)10-11-27-25(29-24(32)18-6-5-7-19(26)14-18)28-20-8-9-22-23(15-20)34-13-12-33-22/h5-9,14-15H,4,10-13H2,1-3H3,(H2,27,28,29,32)
InChIKeyXRNSWVCXJYCMHS-UHFFFAOYSA-N
MW465.53 g/mol
LogP3.87
Rot. Bonds6

About N-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]carbamimidoyl]-3-fluorobenzamide

N-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]carbamimidoyl]-3-fluorobenzamide (PubChem CID 46294482) has the molecular formula C25H28FN5O3 and a molecular weight of 465.53 g/mol. Its IUPAC name is N-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]carbamimidoyl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]carbamimidoyl]-3-fluorobenzamide
PubChem CID46294482
Molecular FormulaC25H28FN5O3
Molecular Weight465.53 g/mol
Exact Mass465.22
IUPAC NameN-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]carbamimidoyl]-3-fluorobenzamide
SMILESCCn1nc(C)c(CC/N=C(\NC(=O)c2cccc(F)c2)Nc2ccc3c(c2)OCCO3)c1C
InChIInChI=1S/C25H28FN5O3/c1-4-31-17(3)21(16(2)30-31)10-11-27-25(29-24(32)18-6-5-7-19(26)14-18)28-20-8-9-22-23(15-20)34-13-12-33-22/h5-9,14-15H,4,10-13H2,1-3H3,(H2,27,28,29,32)
InChIKeyXRNSWVCXJYCMHS-UHFFFAOYSA-N
XLogP3.87
TPSA89.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 53.87
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'}

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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
ethyl 4-[[N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-N-(3-fluorobenzoyl)carbamimidoyl]amino]benzoate
CID 46294268
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
N-[N-(3-chloro-4-fluorophenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]-1,3-benzodioxole-5-carboxamide
CID 46293020
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-(3-methoxyphenyl)carbamimidoyl]-1,3-benzodioxole-5-carboxamide
CID 46293004
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-(3,4-dimethoxyphenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]-1,3-benzodioxole-5-carboxamide
CID 46293024
N-[N-(2,5-dimethylphenyl)-N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]carbamimidoyl]benzamide
CID 46294258
N-[N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(4-methylphenyl)carbamimidoyl]-3-methylbenzamide
CID 46293039

Frequently Asked Questions

What is the IUPAC name of N-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]carbamimidoyl]-3-fluorobenzamide?
The IUPAC name of 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) is N-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]carbamimidoyl]-3-fluorobenzamide.
What is the SMILES notation for N-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]carbamimidoyl]-3-fluorobenzamide?
The canonical SMILES for N-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]carbamimidoyl]-3-fluorobenzamide is CCn1nc(C)c(CC/N=C(\NC(=O)c2cccc(F)c2)Nc2ccc3c(c2)OCCO3)c1C.
What is the InChIKey of N-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]carbamimidoyl]-3-fluorobenzamide?
The InChIKey is XRNSWVCXJYCMHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O3/c1-4-31-17(3)21(16(2)30-31)10-11-27-25(29-24(32)18-6-5-7-19(26)14-18)28-20-8-9-22-23(15-20)34-13-12-33-22/h5-9,14-15H,4,10-13H2,1-3H3,(H2,27,28,29,32).
What are the key properties of N-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]carbamimidoyl]-3-fluorobenzamide?
N-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]carbamimidoyl]-3-fluorobenzamide has a molecular weight of 465.53 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]carbamimidoyl]-3-fluorobenzamide is sourced from PubChem (CID 46294482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).