N-[N-(3-methoxyphenyl)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamimidoyl]-3,5-dimethylbenzamide

C25H31N5O2 — CID 46294562

IUPACN-[N-(3-methoxyphenyl)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamimidoyl]-3,5-dimethylbenzamide
SMILESCOc1cccc(N/C(=N/CCc2c(C)nn(C)c2C)NC(=O)c2cc(C)cc(C)c2)c1
InChIInChI=1S/C25H31N5O2/c1-16-12-17(2)14-20(13-16)24(31)28-25(27-21-8-7-9-22(15-21)32-6)26-11-10-23-18(3)29-30(5)19(23)4/h7-9,12-15H,10-11H2,1-6H3,(H2,26,27,28,31)
InChIKeyTUJGYVNHHZPUQV-UHFFFAOYSA-N
MW433.56 g/mol
LogP4.10
Rot. Bonds6

About N-[N-(3-methoxyphenyl)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamimidoyl]-3,5-dimethylbenzamide

N-[N-(3-methoxyphenyl)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamimidoyl]-3,5-dimethylbenzamide (PubChem CID 46294562) has the molecular formula C25H31N5O2 and a molecular weight of 433.56 g/mol. Its IUPAC name is N-[N-(3-methoxyphenyl)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamimidoyl]-3,5-dimethylbenzamide.

Molecular Properties

Compound NameN-[N-(3-methoxyphenyl)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamimidoyl]-3,5-dimethylbenzamide
PubChem CID46294562
Molecular FormulaC25H31N5O2
Molecular Weight433.56 g/mol
Exact Mass433.25
IUPAC NameN-[N-(3-methoxyphenyl)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamimidoyl]-3,5-dimethylbenzamide
SMILESCOc1cccc(N/C(=N/CCc2c(C)nn(C)c2C)NC(=O)c2cc(C)cc(C)c2)c1
InChIInChI=1S/C25H31N5O2/c1-16-12-17(2)14-20(13-16)24(31)28-25(27-21-8-7-9-22(15-21)32-6)26-11-10-23-18(3)29-30(5)19(23)4/h7-9,12-15H,10-11H2,1-6H3,(H2,26,27,28,31)
InChIKeyTUJGYVNHHZPUQV-UHFFFAOYSA-N
XLogP4.10
TPSA80.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.56
LogP ≤ 54.10
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-(3-methoxyphenyl)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamimidoyl]-4-(trifluoromethyl)benzamide
CID 46294557
N-[N-(3-bromophenyl)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamimidoyl]-3,5-dimethylbenzamide
CID 46294792
N-[N-(4-methoxyphenyl)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamimidoyl]benzamide
CID 46294654
3,4-dimethoxy-N-[N-(3-methoxyphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
CID 46293386
N-[N-(3-chlorophenyl)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamimidoyl]benzamide
CID 46294644
3-chloro-N-[N-(4-methylphenyl)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamimidoyl]benzamide
CID 46294611
N-[N-(2-methoxyphenyl)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamimidoyl]-4-methylbenzamide
CID 46294666
N-[N-(3-methoxyphenyl)-N'-[(3-methyl-1-propylpyrazol-4-yl)methyl]carbamimidoyl]-3,5-dimethylbenzamide
CID 46293841
2-chloro-N-[N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-N-(3-methoxyphenyl)carbamimidoyl]benzamide
CID 46294215
3,4-difluoro-N-[N-(3-methylsulfanylphenyl)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamimidoyl]benzamide
CID 46294695
N-[N-(4-ethoxyphenyl)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamimidoyl]benzamide
CID 46294523
N-[N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-N-(3-ethylphenyl)carbamimidoyl]-4-methoxybenzamide
CID 46294323

Frequently Asked Questions

What is the IUPAC name of N-[N-(3-methoxyphenyl)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamimidoyl]-3,5-dimethylbenzamide?
The IUPAC name of N-[N-(3-methoxyphenyl)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamimidoyl]-3,5-dimethylbenzamide (CID 46294562) is N-[N-(3-methoxyphenyl)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamimidoyl]-3,5-dimethylbenzamide.
What is the SMILES notation for N-[N-(3-methoxyphenyl)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamimidoyl]-3,5-dimethylbenzamide?
The canonical SMILES for N-[N-(3-methoxyphenyl)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamimidoyl]-3,5-dimethylbenzamide is COc1cccc(N/C(=N/CCc2c(C)nn(C)c2C)NC(=O)c2cc(C)cc(C)c2)c1.
What is the InChIKey of N-[N-(3-methoxyphenyl)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamimidoyl]-3,5-dimethylbenzamide?
The InChIKey is TUJGYVNHHZPUQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O2/c1-16-12-17(2)14-20(13-16)24(31)28-25(27-21-8-7-9-22(15-21)32-6)26-11-10-23-18(3)29-30(5)19(23)4/h7-9,12-15H,10-11H2,1-6H3,(H2,26,27,28,31).
What are the key properties of N-[N-(3-methoxyphenyl)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamimidoyl]-3,5-dimethylbenzamide?
N-[N-(3-methoxyphenyl)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamimidoyl]-3,5-dimethylbenzamide has a molecular weight of 433.56 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-(3-methoxyphenyl)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamimidoyl]-3,5-dimethylbenzamide is sourced from PubChem (CID 46294562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).