N-[N-(2-ethoxyphenyl)-N'-[(3-methyl-1-propylpyrazol-4-yl)methyl]carbamimidoyl]-3-fluoro-4-methylbenzamide

C25H30FN5O2 — CID 46293803

IUPACN-[N-(2-ethoxyphenyl)-N'-[(3-methyl-1-propylpyrazol-4-yl)methyl]carbamimidoyl]-3-fluoro-4-methylbenzamide
SMILESCCCn1cc(C/N=C(\NC(=O)c2ccc(C)c(F)c2)Nc2ccccc2OCC)c(C)n1
InChIInChI=1S/C25H30FN5O2/c1-5-13-31-16-20(18(4)30-31)15-27-25(28-22-9-7-8-10-23(22)33-6-2)29-24(32)19-12-11-17(3)21(26)14-19/h7-12,14,16H,5-6,13,15H2,1-4H3,(H2,27,28,29,32)
InChIKeyUHZAVKKOQJYMGC-UHFFFAOYSA-N
MW451.55 g/mol
LogP4.85
Rot. Bonds8

About N-[N-(2-ethoxyphenyl)-N'-[(3-methyl-1-propylpyrazol-4-yl)methyl]carbamimidoyl]-3-fluoro-4-methylbenzamide

N-[N-(2-ethoxyphenyl)-N'-[(3-methyl-1-propylpyrazol-4-yl)methyl]carbamimidoyl]-3-fluoro-4-methylbenzamide (PubChem CID 46293803) has the molecular formula C25H30FN5O2 and a molecular weight of 451.55 g/mol. Its IUPAC name is N-[N-(2-ethoxyphenyl)-N'-[(3-methyl-1-propylpyrazol-4-yl)methyl]carbamimidoyl]-3-fluoro-4-methylbenzamide.

Molecular Properties

Compound NameN-[N-(2-ethoxyphenyl)-N'-[(3-methyl-1-propylpyrazol-4-yl)methyl]carbamimidoyl]-3-fluoro-4-methylbenzamide
PubChem CID46293803
Molecular FormulaC25H30FN5O2
Molecular Weight451.55 g/mol
Exact Mass451.24
IUPAC NameN-[N-(2-ethoxyphenyl)-N'-[(3-methyl-1-propylpyrazol-4-yl)methyl]carbamimidoyl]-3-fluoro-4-methylbenzamide
SMILESCCCn1cc(C/N=C(\NC(=O)c2ccc(C)c(F)c2)Nc2ccccc2OCC)c(C)n1
InChIInChI=1S/C25H30FN5O2/c1-5-13-31-16-20(18(4)30-31)15-27-25(28-22-9-7-8-10-23(22)33-6-2)29-24(32)19-12-11-17(3)21(26)14-19/h7-12,14,16H,5-6,13,15H2,1-4H3,(H2,27,28,29,32)
InChIKeyUHZAVKKOQJYMGC-UHFFFAOYSA-N
XLogP4.85
TPSA80.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 54.85
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

4-tert-butyl-N-[N-(2-ethoxyphenyl)-N'-[(3-methyl-1-propylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
CID 46293793
3,4-dimethoxy-N-[N-(2-methoxyphenyl)-N'-[(3-methyl-1-propylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
CID 46293976
N-[N-(3-methoxyphenyl)-N'-[(3-methyl-1-propylpyrazol-4-yl)methyl]carbamimidoyl]-3,5-dimethylbenzamide
CID 46293841
N-[N-(3,5-dimethylphenyl)-N'-[(3-methyl-1-propylpyrazol-4-yl)methyl]carbamimidoyl]-4-methoxybenzamide
CID 46294039
4-acetamido-N-[N-(4-methylphenyl)-N'-[(3-methyl-1-propylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
CID 46293911
4-tert-butyl-N-[N-(4-methylphenyl)-N'-[(3-methyl-1-propylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
CID 46293904
N-[N-(4-bromophenyl)-N'-[(3-methyl-1-propylpyrazol-4-yl)methyl]carbamimidoyl]-3,5-dimethylbenzamide
CID 46293829
N-[N-(4-methylphenyl)-N'-[(3-methyl-1-propylpyrazol-4-yl)methyl]carbamimidoyl]-1,3-benzodioxole-5-carboxamide
CID 46293909
N-[N-(2,5-dimethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-3,4-diethoxybenzamide
CID 46293541
N-[N-(2-ethoxyphenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]-2-methylbenzamide
CID 46293220
N-[N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(2-methoxyphenyl)carbamimidoyl]-3,4-dimethoxybenzamide
CID 46292952
N-[N-(2-methoxyphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-3,4-dimethylbenzamide
CID 50771276

Frequently Asked Questions

What is the IUPAC name of N-[N-(2-ethoxyphenyl)-N'-[(3-methyl-1-propylpyrazol-4-yl)methyl]carbamimidoyl]-3-fluoro-4-methylbenzamide?
The IUPAC name of N-[N-(2-ethoxyphenyl)-N'-[(3-methyl-1-propylpyrazol-4-yl)methyl]carbamimidoyl]-3-fluoro-4-methylbenzamide (CID 46293803) is N-[N-(2-ethoxyphenyl)-N'-[(3-methyl-1-propylpyrazol-4-yl)methyl]carbamimidoyl]-3-fluoro-4-methylbenzamide.
What is the SMILES notation for N-[N-(2-ethoxyphenyl)-N'-[(3-methyl-1-propylpyrazol-4-yl)methyl]carbamimidoyl]-3-fluoro-4-methylbenzamide?
The canonical SMILES for N-[N-(2-ethoxyphenyl)-N'-[(3-methyl-1-propylpyrazol-4-yl)methyl]carbamimidoyl]-3-fluoro-4-methylbenzamide is CCCn1cc(C/N=C(\NC(=O)c2ccc(C)c(F)c2)Nc2ccccc2OCC)c(C)n1.
What is the InChIKey of N-[N-(2-ethoxyphenyl)-N'-[(3-methyl-1-propylpyrazol-4-yl)methyl]carbamimidoyl]-3-fluoro-4-methylbenzamide?
The InChIKey is UHZAVKKOQJYMGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN5O2/c1-5-13-31-16-20(18(4)30-31)15-27-25(28-22-9-7-8-10-23(22)33-6-2)29-24(32)19-12-11-17(3)21(26)14-19/h7-12,14,16H,5-6,13,15H2,1-4H3,(H2,27,28,29,32).
What are the key properties of N-[N-(2-ethoxyphenyl)-N'-[(3-methyl-1-propylpyrazol-4-yl)methyl]carbamimidoyl]-3-fluoro-4-methylbenzamide?
N-[N-(2-ethoxyphenyl)-N'-[(3-methyl-1-propylpyrazol-4-yl)methyl]carbamimidoyl]-3-fluoro-4-methylbenzamide has a molecular weight of 451.55 g/mol, XLogP of 4.85, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-(2-ethoxyphenyl)-N'-[(3-methyl-1-propylpyrazol-4-yl)methyl]carbamimidoyl]-3-fluoro-4-methylbenzamide is sourced from PubChem (CID 46293803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).