4-acetamido-N-[N-(3,5-dimethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide

C25H30N6O2 — CID 46293527

IUPAC4-acetamido-N-[N-(3,5-dimethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
SMILESCC(=O)Nc1ccc(C(=O)N/C(=N\Cc2c(C)nn(C)c2C)Nc2cc(C)cc(C)c2)cc1
InChIInChI=1S/C25H30N6O2/c1-15-11-16(2)13-22(12-15)28-25(26-14-23-17(3)30-31(6)18(23)4)29-24(33)20-7-9-21(10-8-20)27-19(5)32/h7-13H,14H2,1-6H3,(H,27,32)(H2,26,28,29,33)
InChIKeyQXQLEDYINWARLX-UHFFFAOYSA-N
MW446.56 g/mol
LogP4.01
Rot. Bonds5

About 4-acetamido-N-[N-(3,5-dimethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide

4-acetamido-N-[N-(3,5-dimethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide (PubChem CID 46293527) has the molecular formula C25H30N6O2 and a molecular weight of 446.56 g/mol. Its IUPAC name is 4-acetamido-N-[N-(3,5-dimethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide.

Molecular Properties

Compound Name4-acetamido-N-[N-(3,5-dimethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
PubChem CID46293527
Molecular FormulaC25H30N6O2
Molecular Weight446.56 g/mol
Exact Mass446.24
IUPAC Name4-acetamido-N-[N-(3,5-dimethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
SMILESCC(=O)Nc1ccc(C(=O)N/C(=N\Cc2c(C)nn(C)c2C)Nc2cc(C)cc(C)c2)cc1
InChIInChI=1S/C25H30N6O2/c1-15-11-16(2)13-22(12-15)28-25(26-14-23-17(3)30-31(6)18(23)4)29-24(33)20-7-9-21(10-8-20)27-19(5)32/h7-13H,14H2,1-6H3,(H,27,32)(H2,26,28,29,33)
InChIKeyQXQLEDYINWARLX-UHFFFAOYSA-N
XLogP4.01
TPSA100.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.56
LogP ≤ 54.01
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-acetamido-N-[N-(3,5-dimethylphenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
CID 46293077
4-acetamido-N-[N-(3-fluorophenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
CID 46293529
4-acetamido-N-[N-(3-methylsulfanylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
CID 46293526
4-tert-butyl-N-[N-(3-methylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
CID 46293340
N-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-4-methylbenzamide
CID 46293722
4-tert-butyl-N-[N-(3,4-dimethoxyphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
CID 46293353
N-[N-(2-ethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-3,5-dimethylbenzamide
CID 46293581
N-[N-(3-methylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-1,3-benzodioxole-5-carboxamide
CID 46293459
2-bromo-N-[N-(3-methylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
CID 46293626
N-[N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(4-methoxyphenyl)carbamimidoyl]-3,5-dimethylbenzamide
CID 46293121
4-tert-butyl-N-[N-(4-chloro-2-methylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
CID 46293355
N-[N-(2,4-dimethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-3,4-difluorobenzamide
CID 46293558

Frequently Asked Questions

What is the IUPAC name of 4-acetamido-N-[N-(3,5-dimethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide?
The IUPAC name of 4-acetamido-N-[N-(3,5-dimethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide (CID 46293527) is 4-acetamido-N-[N-(3,5-dimethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide.
What is the SMILES notation for 4-acetamido-N-[N-(3,5-dimethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide?
The canonical SMILES for 4-acetamido-N-[N-(3,5-dimethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide is CC(=O)Nc1ccc(C(=O)N/C(=N\Cc2c(C)nn(C)c2C)Nc2cc(C)cc(C)c2)cc1.
What is the InChIKey of 4-acetamido-N-[N-(3,5-dimethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide?
The InChIKey is QXQLEDYINWARLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O2/c1-15-11-16(2)13-22(12-15)28-25(26-14-23-17(3)30-31(6)18(23)4)29-24(33)20-7-9-21(10-8-20)27-19(5)32/h7-13H,14H2,1-6H3,(H,27,32)(H2,26,28,29,33).
What are the key properties of 4-acetamido-N-[N-(3,5-dimethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide?
4-acetamido-N-[N-(3,5-dimethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide has a molecular weight of 446.56 g/mol, XLogP of 4.01, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-N-[N-(3,5-dimethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide is sourced from PubChem (CID 46293527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).