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

C26H32N6O2 — CID 46293077

IUPAC4-acetamido-N-[N-(3,5-dimethylphenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
SMILESCCn1nc(C)c(C/N=C(\NC(=O)c2ccc(NC(C)=O)cc2)Nc2cc(C)cc(C)c2)c1C
InChIInChI=1S/C26H32N6O2/c1-7-32-19(5)24(18(4)31-32)15-27-26(29-23-13-16(2)12-17(3)14-23)30-25(34)21-8-10-22(11-9-21)28-20(6)33/h8-14H,7,15H2,1-6H3,(H,28,33)(H2,27,29,30,34)
InChIKeyCDMGDLJQXRZACH-UHFFFAOYSA-N
MW460.58 g/mol
LogP4.49
Rot. Bonds6

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

4-acetamido-N-[N-(3,5-dimethylphenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide (PubChem CID 46293077) has the molecular formula C26H32N6O2 and a molecular weight of 460.58 g/mol. Its IUPAC name is 4-acetamido-N-[N-(3,5-dimethylphenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide.

Molecular Properties

Compound Name4-acetamido-N-[N-(3,5-dimethylphenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
PubChem CID46293077
Molecular FormulaC26H32N6O2
Molecular Weight460.58 g/mol
Exact Mass460.26
IUPAC Name4-acetamido-N-[N-(3,5-dimethylphenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
SMILESCCn1nc(C)c(C/N=C(\NC(=O)c2ccc(NC(C)=O)cc2)Nc2cc(C)cc(C)c2)c1C
InChIInChI=1S/C26H32N6O2/c1-7-32-19(5)24(18(4)31-32)15-27-26(29-23-13-16(2)12-17(3)14-23)30-25(34)21-8-10-22(11-9-21)28-20(6)33/h8-14H,7,15H2,1-6H3,(H,28,33)(H2,27,29,30,34)
InChIKeyCDMGDLJQXRZACH-UHFFFAOYSA-N
XLogP4.49
TPSA100.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 54.49
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'}

Analyze 4-acetamido-N-[N-(3,5-dimethylphenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-acetamido-N-[N-(3,5-dimethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
CID 46293527
N-[N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(4-methoxyphenyl)carbamimidoyl]-3,5-dimethylbenzamide
CID 46293121
4-acetamido-N-[N-(4-chloro-2-methylphenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
CID 46293082
N-[N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(4-methylphenyl)carbamimidoyl]-3-methylbenzamide
CID 46293039
N-[N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(4-propan-2-ylphenyl)carbamimidoyl]benzamide
CID 46293192
N-[N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(4-propan-2-ylphenyl)carbamimidoyl]-3,4-dimethylbenzamide
CID 46292972
ethyl 4-[[N-(3,4-difluorobenzoyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]benzoate
CID 46293098
N-[N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(4-methylphenyl)carbamimidoyl]-2-methylbenzamide
CID 46293229
N-[N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(3-methylphenyl)carbamimidoyl]-2-methylbenzamide
CID 46293230
4-tert-butyl-N-[N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(2-methoxy-5-methylphenyl)carbamimidoyl]benzamide
CID 46292910
N-[N-(4-ethoxyphenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]-3-fluorobenzamide
CID 46293140
N-[N-(3-bromophenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]-3-fluoro-4-methylbenzamide
CID 46293217

Frequently Asked Questions

What is the IUPAC name of 4-acetamido-N-[N-(3,5-dimethylphenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide?
The IUPAC name of 4-acetamido-N-[N-(3,5-dimethylphenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide (CID 46293077) is 4-acetamido-N-[N-(3,5-dimethylphenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide.
What is the SMILES notation for 4-acetamido-N-[N-(3,5-dimethylphenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide?
The canonical SMILES for 4-acetamido-N-[N-(3,5-dimethylphenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide is CCn1nc(C)c(C/N=C(\NC(=O)c2ccc(NC(C)=O)cc2)Nc2cc(C)cc(C)c2)c1C.
What is the InChIKey of 4-acetamido-N-[N-(3,5-dimethylphenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide?
The InChIKey is CDMGDLJQXRZACH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O2/c1-7-32-19(5)24(18(4)31-32)15-27-26(29-23-13-16(2)12-17(3)14-23)30-25(34)21-8-10-22(11-9-21)28-20(6)33/h8-14H,7,15H2,1-6H3,(H,28,33)(H2,27,29,30,34).
What are the key properties of 4-acetamido-N-[N-(3,5-dimethylphenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide?
4-acetamido-N-[N-(3,5-dimethylphenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide has a molecular weight of 460.58 g/mol, XLogP of 4.49, 6 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-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide is sourced from PubChem (CID 46293077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).