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

C24H29N5O2 — CID 46293762

IUPACN-[N-(2,3-dimethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)N/C(=N\Cc2c(C)nn(C)c2C)Nc2cccc(C)c2C)cc1
InChIInChI=1S/C24H29N5O2/c1-15-8-7-9-22(16(15)2)26-24(25-14-21-17(3)28-29(5)18(21)4)27-23(30)19-10-12-20(31-6)13-11-19/h7-13H,14H2,1-6H3,(H2,25,26,27,30)
InChIKeyNPAXUHAKGMQKMD-UHFFFAOYSA-N
MW419.53 g/mol
LogP4.06
Rot. Bonds5

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

N-[N-(2,3-dimethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-4-methoxybenzamide (PubChem CID 46293762) has the molecular formula C24H29N5O2 and a molecular weight of 419.53 g/mol. Its IUPAC name is N-[N-(2,3-dimethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[N-(2,3-dimethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-4-methoxybenzamide
PubChem CID46293762
Molecular FormulaC24H29N5O2
Molecular Weight419.53 g/mol
Exact Mass419.23
IUPAC NameN-[N-(2,3-dimethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)N/C(=N\Cc2c(C)nn(C)c2C)Nc2cccc(C)c2C)cc1
InChIInChI=1S/C24H29N5O2/c1-15-8-7-9-22(16(15)2)26-24(25-14-21-17(3)28-29(5)18(21)4)27-23(30)19-10-12-20(31-6)13-11-19/h7-13H,14H2,1-6H3,(H2,25,26,27,30)
InChIKeyNPAXUHAKGMQKMD-UHFFFAOYSA-N
XLogP4.06
TPSA80.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 54.06
H-Bond Donors ≤ 52
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

N-[N-(2,3-dimethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-3-methylbenzamide
CID 46293498
3,4-dimethoxy-N-[N-(2-methoxyphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
CID 46293395
N-(2,3-dimethylphenyl)-4-[(1,3,5-trimethylpyrazol-4-yl)methoxy]benzamide
CID 142437020
N-[N-(2,3-dimethylphenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]-3,4,5-trimethoxybenzamide
CID 46293260
3,4-dimethoxy-N-[N-(3-methoxyphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
CID 46293386
N-[N-(4-methoxyphenyl)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamimidoyl]benzamide
CID 46294654
N-[N-(2-methoxy-5-methylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-2-methylbenzamide
CID 46293702
N-[N-(2-methoxyphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-1,3-benzodioxole-5-carboxamide
CID 46293463
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
4-tert-butyl-N-[N-(4-chloro-2-methylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
CID 46293355
N-[N-(2-methoxyphenyl)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamimidoyl]-4-methylbenzamide
CID 46294666

Frequently Asked Questions

What is the IUPAC name of N-[N-(2,3-dimethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-4-methoxybenzamide?
The IUPAC name of N-[N-(2,3-dimethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-4-methoxybenzamide (CID 46293762) is N-[N-(2,3-dimethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-4-methoxybenzamide.
What is the SMILES notation for N-[N-(2,3-dimethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-4-methoxybenzamide?
The canonical SMILES for N-[N-(2,3-dimethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-4-methoxybenzamide is COc1ccc(C(=O)N/C(=N\Cc2c(C)nn(C)c2C)Nc2cccc(C)c2C)cc1.
What is the InChIKey of N-[N-(2,3-dimethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-4-methoxybenzamide?
The InChIKey is NPAXUHAKGMQKMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O2/c1-15-8-7-9-22(16(15)2)26-24(25-14-21-17(3)28-29(5)18(21)4)27-23(30)19-10-12-20(31-6)13-11-19/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]-4-methoxybenzamide?
N-[N-(2,3-dimethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-4-methoxybenzamide has a molecular weight of 419.53 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 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]-4-methoxybenzamide is sourced from PubChem (CID 46293762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).