4-acetamido-N-[N-(4-chloro-2-methylphenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide

C25H29ClN6O2 — CID 46293082

IUPAC4-acetamido-N-[N-(4-chloro-2-methylphenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
SMILESCCn1nc(C)c(C/N=C(\NC(=O)c2ccc(NC(C)=O)cc2)Nc2ccc(Cl)cc2C)c1C
InChIInChI=1S/C25H29ClN6O2/c1-6-32-17(4)22(16(3)31-32)14-27-25(29-23-12-9-20(26)13-15(23)2)30-24(34)19-7-10-21(11-8-19)28-18(5)33/h7-13H,6,14H2,1-5H3,(H,28,33)(H2,27,29,30,34)
InChIKeyHXCRVGJXRNMNSJ-UHFFFAOYSA-N
MW481.00 g/mol
LogP4.84
Rot. Bonds6

About 4-acetamido-N-[N-(4-chloro-2-methylphenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide

4-acetamido-N-[N-(4-chloro-2-methylphenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide (PubChem CID 46293082) has the molecular formula C25H29ClN6O2 and a molecular weight of 481.00 g/mol. Its IUPAC name is 4-acetamido-N-[N-(4-chloro-2-methylphenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide.

Molecular Properties

Compound Name4-acetamido-N-[N-(4-chloro-2-methylphenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
PubChem CID46293082
Molecular FormulaC25H29ClN6O2
Molecular Weight481.00 g/mol
Exact Mass480.20
IUPAC Name4-acetamido-N-[N-(4-chloro-2-methylphenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
SMILESCCn1nc(C)c(C/N=C(\NC(=O)c2ccc(NC(C)=O)cc2)Nc2ccc(Cl)cc2C)c1C
InChIInChI=1S/C25H29ClN6O2/c1-6-32-17(4)22(16(3)31-32)14-27-25(29-23-12-9-20(26)13-15(23)2)30-24(34)19-7-10-21(11-8-19)28-18(5)33/h7-13H,6,14H2,1-5H3,(H,28,33)(H2,27,29,30,34)
InChIKeyHXCRVGJXRNMNSJ-UHFFFAOYSA-N
XLogP4.84
TPSA100.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.00
LogP ≤ 54.84
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
N-[N-(4-chloro-2-methylphenyl)-N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]carbamimidoyl]-4-methoxybenzamide
CID 46294505
4-tert-butyl-N-[N-(4-chloro-2-methylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
CID 46293355
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-propan-2-ylphenyl)carbamimidoyl]benzamide
CID 46293192
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-(4-methylphenyl)carbamimidoyl]-3-methylbenzamide
CID 46293039
N-[N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(4-methoxyphenyl)carbamimidoyl]-3,5-dimethylbenzamide
CID 46293121
4-tert-butyl-N-[N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(2-methoxy-5-methylphenyl)carbamimidoyl]benzamide
CID 46292910
N-[N-(3-bromophenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]-3-fluoro-4-methylbenzamide
CID 46293217
4-acetamido-N-[N-(3,5-dimethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
CID 46293527

Frequently Asked Questions

What is the IUPAC name of 4-acetamido-N-[N-(4-chloro-2-methylphenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide?
The IUPAC name of 4-acetamido-N-[N-(4-chloro-2-methylphenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide (CID 46293082) is 4-acetamido-N-[N-(4-chloro-2-methylphenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide.
What is the SMILES notation for 4-acetamido-N-[N-(4-chloro-2-methylphenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide?
The canonical SMILES for 4-acetamido-N-[N-(4-chloro-2-methylphenyl)-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)Nc2ccc(Cl)cc2C)c1C.
What is the InChIKey of 4-acetamido-N-[N-(4-chloro-2-methylphenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide?
The InChIKey is HXCRVGJXRNMNSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN6O2/c1-6-32-17(4)22(16(3)31-32)14-27-25(29-23-12-9-20(26)13-15(23)2)30-24(34)19-7-10-21(11-8-19)28-18(5)33/h7-13H,6,14H2,1-5H3,(H,28,33)(H2,27,29,30,34).
What are the key properties of 4-acetamido-N-[N-(4-chloro-2-methylphenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide?
4-acetamido-N-[N-(4-chloro-2-methylphenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide has a molecular weight of 481.00 g/mol, XLogP of 4.84, 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-(4-chloro-2-methylphenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide is sourced from PubChem (CID 46293082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).