3-chloro-N-[N-(2,4-dimethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide

C23H26ClN5O — CID 46293365

IUPAC3-chloro-N-[N-(2,4-dimethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
SMILESCc1ccc(N/C(=N/Cc2c(C)nn(C)c2C)NC(=O)c2cccc(Cl)c2)c(C)c1
InChIInChI=1S/C23H26ClN5O/c1-14-9-10-21(15(2)11-14)26-23(25-13-20-16(3)28-29(5)17(20)4)27-22(30)18-7-6-8-19(24)12-18/h6-12H,13H2,1-5H3,(H2,25,26,27,30)
InChIKeyLKCDGASYCCRDIE-UHFFFAOYSA-N
MW423.95 g/mol
LogP4.71
Rot. Bonds4

About 3-chloro-N-[N-(2,4-dimethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide

3-chloro-N-[N-(2,4-dimethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide (PubChem CID 46293365) has the molecular formula C23H26ClN5O and a molecular weight of 423.95 g/mol. Its IUPAC name is 3-chloro-N-[N-(2,4-dimethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[N-(2,4-dimethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
PubChem CID46293365
Molecular FormulaC23H26ClN5O
Molecular Weight423.95 g/mol
Exact Mass423.18
IUPAC Name3-chloro-N-[N-(2,4-dimethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
SMILESCc1ccc(N/C(=N/Cc2c(C)nn(C)c2C)NC(=O)c2cccc(Cl)c2)c(C)c1
InChIInChI=1S/C23H26ClN5O/c1-14-9-10-21(15(2)11-14)26-23(25-13-20-16(3)28-29(5)17(20)4)27-22(30)18-7-6-8-19(24)12-18/h6-12H,13H2,1-5H3,(H2,25,26,27,30)
InChIKeyLKCDGASYCCRDIE-UHFFFAOYSA-N
XLogP4.71
TPSA71.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.95
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N-[N-(2,4-dimethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-3,4-difluorobenzamide
CID 46293558
4-tert-butyl-N-[N-(4-chloro-2-methylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
CID 46293355
N-[N-(2,3-dimethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-3-methylbenzamide
CID 46293498
4-chloro-N-[N-(2,4-dimethylphenyl)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamimidoyl]benzamide
CID 46294581
3-chloro-N-[N-(4-methylphenyl)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamimidoyl]benzamide
CID 46294611
2-chloro-N-[N-(2,5-dimethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
CID 46293650
N-[N-(2,5-dimethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-3,4-diethoxybenzamide
CID 46293541
N-[N-(2,5-dimethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-2-fluorobenzamide
CID 46293438
N-[N-(4-chloro-2-methylphenyl)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamimidoyl]-4-fluorobenzamide
CID 46294802
N-[N-(2-ethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-3,5-dimethylbenzamide
CID 46293581
3,4,5-trimethoxy-N-[N-(2-methoxy-5-methylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
CID 46293745
N-[N-(3-chloro-4-fluorophenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-3-(dimethylamino)benzamide
CID 46293319

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[N-(2,4-dimethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide?
The IUPAC name of 3-chloro-N-[N-(2,4-dimethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide (CID 46293365) is 3-chloro-N-[N-(2,4-dimethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide.
What is the SMILES notation for 3-chloro-N-[N-(2,4-dimethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide?
The canonical SMILES for 3-chloro-N-[N-(2,4-dimethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide is Cc1ccc(N/C(=N/Cc2c(C)nn(C)c2C)NC(=O)c2cccc(Cl)c2)c(C)c1.
What is the InChIKey of 3-chloro-N-[N-(2,4-dimethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide?
The InChIKey is LKCDGASYCCRDIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5O/c1-14-9-10-21(15(2)11-14)26-23(25-13-20-16(3)28-29(5)17(20)4)27-22(30)18-7-6-8-19(24)12-18/h6-12H,13H2,1-5H3,(H2,25,26,27,30).
What are the key properties of 3-chloro-N-[N-(2,4-dimethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide?
3-chloro-N-[N-(2,4-dimethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide has a molecular weight of 423.95 g/mol, XLogP of 4.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[N-(2,4-dimethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide is sourced from PubChem (CID 46293365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).