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

C24H29N5O — CID 46293498

IUPACN-[N-(2,3-dimethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)N/C(=N\Cc2c(C)nn(C)c2C)Nc2cccc(C)c2C)c1
InChIInChI=1S/C24H29N5O/c1-15-9-7-11-20(13-15)23(30)27-24(26-22-12-8-10-16(2)17(22)3)25-14-21-18(4)28-29(6)19(21)5/h7-13H,14H2,1-6H3,(H2,25,26,27,30)
InChIKeyYOGFMTHCGOPBRP-UHFFFAOYSA-N
MW403.53 g/mol
LogP4.36
Rot. Bonds4

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

N-[N-(2,3-dimethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-3-methylbenzamide (PubChem CID 46293498) has the molecular formula C24H29N5O and a molecular weight of 403.53 g/mol. Its IUPAC name is N-[N-(2,3-dimethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[N-(2,3-dimethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-3-methylbenzamide
PubChem CID46293498
Molecular FormulaC24H29N5O
Molecular Weight403.53 g/mol
Exact Mass403.24
IUPAC NameN-[N-(2,3-dimethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)N/C(=N\Cc2c(C)nn(C)c2C)Nc2cccc(C)c2C)c1
InChIInChI=1S/C24H29N5O/c1-15-9-7-11-20(13-15)23(30)27-24(26-22-12-8-10-16(2)17(22)3)25-14-21-18(4)28-29(6)19(21)5/h7-13H,14H2,1-6H3,(H2,25,26,27,30)
InChIKeyYOGFMTHCGOPBRP-UHFFFAOYSA-N
XLogP4.36
TPSA71.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 54.36
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-(2,3-dimethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-4-methoxybenzamide
CID 46293762
3-chloro-N-[N-(2,4-dimethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
CID 46293365
N-[N-(2-ethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-3,5-dimethylbenzamide
CID 46293581
N-[N-(2,4-dimethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-3,4-difluorobenzamide
CID 46293558
4-tert-butyl-N-[N-(3-methylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
CID 46293340
N-[N-(2,5-dimethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-3,4-diethoxybenzamide
CID 46293541
3,4-dimethoxy-N-[N-(2-methoxyphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
CID 46293395
2-chloro-N-[N-(2,5-dimethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
CID 46293650
N-[N-(2-methoxy-5-methylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-2-methylbenzamide
CID 46293702
N-[N-(3-methylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-1,3-benzodioxole-5-carboxamide
CID 46293459
N-[N-(2,5-dimethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-2-fluorobenzamide
CID 46293438
N-[N-(2,3-dimethylphenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]-3,4,5-trimethoxybenzamide
CID 46293260

Frequently Asked Questions

What is the IUPAC name of N-[N-(2,3-dimethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-3-methylbenzamide?
The IUPAC name of N-[N-(2,3-dimethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-3-methylbenzamide (CID 46293498) is N-[N-(2,3-dimethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-3-methylbenzamide.
What is the SMILES notation for N-[N-(2,3-dimethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-3-methylbenzamide?
The canonical SMILES for N-[N-(2,3-dimethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-3-methylbenzamide is Cc1cccc(C(=O)N/C(=N\Cc2c(C)nn(C)c2C)Nc2cccc(C)c2C)c1.
What is the InChIKey of N-[N-(2,3-dimethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-3-methylbenzamide?
The InChIKey is YOGFMTHCGOPBRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O/c1-15-9-7-11-20(13-15)23(30)27-24(26-22-12-8-10-16(2)17(22)3)25-14-21-18(4)28-29(6)19(21)5/h7-13H,14H2,1-6H3,(H2,25,26,27,30).
What are the key properties of N-[N-(2,3-dimethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-3-methylbenzamide?
N-[N-(2,3-dimethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-3-methylbenzamide has a molecular weight of 403.53 g/mol, XLogP of 4.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-(2,3-dimethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-3-methylbenzamide is sourced from PubChem (CID 46293498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).