4-acetamido-N-[N-(4-methylphenyl)-N'-[(3-methyl-1-propylpyrazol-4-yl)methyl]carbamimidoyl]benzamide

C25H30N6O2 — CID 46293911

IUPAC4-acetamido-N-[N-(4-methylphenyl)-N'-[(3-methyl-1-propylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
SMILESCCCn1cc(C/N=C(\NC(=O)c2ccc(NC(C)=O)cc2)Nc2ccc(C)cc2)c(C)n1
InChIInChI=1S/C25H30N6O2/c1-5-14-31-16-21(18(3)30-31)15-26-25(28-23-10-6-17(2)7-11-23)29-24(33)20-8-12-22(13-9-20)27-19(4)32/h6-13,16H,5,14-15H2,1-4H3,(H,27,32)(H2,26,28,29,33)
InChIKeyODBADYGLLOHIHG-UHFFFAOYSA-N
MW446.56 g/mol
LogP4.27
Rot. Bonds7

About 4-acetamido-N-[N-(4-methylphenyl)-N'-[(3-methyl-1-propylpyrazol-4-yl)methyl]carbamimidoyl]benzamide

4-acetamido-N-[N-(4-methylphenyl)-N'-[(3-methyl-1-propylpyrazol-4-yl)methyl]carbamimidoyl]benzamide (PubChem CID 46293911) has the molecular formula C25H30N6O2 and a molecular weight of 446.56 g/mol. Its IUPAC name is 4-acetamido-N-[N-(4-methylphenyl)-N'-[(3-methyl-1-propylpyrazol-4-yl)methyl]carbamimidoyl]benzamide.

Molecular Properties

Compound Name4-acetamido-N-[N-(4-methylphenyl)-N'-[(3-methyl-1-propylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
PubChem CID46293911
Molecular FormulaC25H30N6O2
Molecular Weight446.56 g/mol
Exact Mass446.24
IUPAC Name4-acetamido-N-[N-(4-methylphenyl)-N'-[(3-methyl-1-propylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
SMILESCCCn1cc(C/N=C(\NC(=O)c2ccc(NC(C)=O)cc2)Nc2ccc(C)cc2)c(C)n1
InChIInChI=1S/C25H30N6O2/c1-5-14-31-16-21(18(3)30-31)15-26-25(28-23-10-6-17(2)7-11-23)29-24(33)20-8-12-22(13-9-20)27-19(4)32/h6-13,16H,5,14-15H2,1-4H3,(H,27,32)(H2,26,28,29,33)
InChIKeyODBADYGLLOHIHG-UHFFFAOYSA-N
XLogP4.27
TPSA100.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.56
LogP ≤ 54.27
H-Bond Donors ≤ 53
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-(4-methylphenyl)-N'-[(3-methyl-1-propylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
CID 46293904
4-acetamido-N-[N-(4-fluorophenyl)-N'-[(3-methyl-1-propylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
CID 46294070
N-[N-(4-methylphenyl)-N'-[(3-methyl-1-propylpyrazol-4-yl)methyl]carbamimidoyl]-1,3-benzodioxole-5-carboxamide
CID 46293909
N-[N-(4-bromophenyl)-N'-[(3-methyl-1-propylpyrazol-4-yl)methyl]carbamimidoyl]-3,5-dimethylbenzamide
CID 46293829
N-[N-(3,5-dimethylphenyl)-N'-[(3-methyl-1-propylpyrazol-4-yl)methyl]carbamimidoyl]-4-methoxybenzamide
CID 46294039
N-[N-(3,5-dimethylphenyl)-N'-[(3-methyl-1-propylpyrazol-4-yl)methyl]carbamimidoyl]-1,3-benzodioxole-5-carboxamide
CID 46294030
N-[N-(3-methoxyphenyl)-N'-[(3-methyl-1-propylpyrazol-4-yl)methyl]carbamimidoyl]-3,5-dimethylbenzamide
CID 46293841
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
4-acetamido-N-[N-(3,5-dimethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
CID 46293527
N-[N-(2-ethoxyphenyl)-N'-[(3-methyl-1-propylpyrazol-4-yl)methyl]carbamimidoyl]-3-fluoro-4-methylbenzamide
CID 46293803
4-acetamido-N-[N-(3,5-dimethylphenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
CID 46293077

Frequently Asked Questions

What is the IUPAC name of 4-acetamido-N-[N-(4-methylphenyl)-N'-[(3-methyl-1-propylpyrazol-4-yl)methyl]carbamimidoyl]benzamide?
The IUPAC name of 4-acetamido-N-[N-(4-methylphenyl)-N'-[(3-methyl-1-propylpyrazol-4-yl)methyl]carbamimidoyl]benzamide (CID 46293911) is 4-acetamido-N-[N-(4-methylphenyl)-N'-[(3-methyl-1-propylpyrazol-4-yl)methyl]carbamimidoyl]benzamide.
What is the SMILES notation for 4-acetamido-N-[N-(4-methylphenyl)-N'-[(3-methyl-1-propylpyrazol-4-yl)methyl]carbamimidoyl]benzamide?
The canonical SMILES for 4-acetamido-N-[N-(4-methylphenyl)-N'-[(3-methyl-1-propylpyrazol-4-yl)methyl]carbamimidoyl]benzamide is CCCn1cc(C/N=C(\NC(=O)c2ccc(NC(C)=O)cc2)Nc2ccc(C)cc2)c(C)n1.
What is the InChIKey of 4-acetamido-N-[N-(4-methylphenyl)-N'-[(3-methyl-1-propylpyrazol-4-yl)methyl]carbamimidoyl]benzamide?
The InChIKey is ODBADYGLLOHIHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O2/c1-5-14-31-16-21(18(3)30-31)15-26-25(28-23-10-6-17(2)7-11-23)29-24(33)20-8-12-22(13-9-20)27-19(4)32/h6-13,16H,5,14-15H2,1-4H3,(H,27,32)(H2,26,28,29,33).
What are the key properties of 4-acetamido-N-[N-(4-methylphenyl)-N'-[(3-methyl-1-propylpyrazol-4-yl)methyl]carbamimidoyl]benzamide?
4-acetamido-N-[N-(4-methylphenyl)-N'-[(3-methyl-1-propylpyrazol-4-yl)methyl]carbamimidoyl]benzamide has a molecular weight of 446.56 g/mol, XLogP of 4.27, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-N-[N-(4-methylphenyl)-N'-[(3-methyl-1-propylpyrazol-4-yl)methyl]carbamimidoyl]benzamide is sourced from PubChem (CID 46293911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).