N-[N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(4-methylphenyl)carbamimidoyl]-3-methylbenzamide

C24H29N5O — CID 46293039

IUPACN-[N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(4-methylphenyl)carbamimidoyl]-3-methylbenzamide
SMILESCCn1nc(C)c(C/N=C(\NC(=O)c2cccc(C)c2)Nc2ccc(C)cc2)c1C
InChIInChI=1S/C24H29N5O/c1-6-29-19(5)22(18(4)28-29)15-25-24(26-21-12-10-16(2)11-13-21)27-23(30)20-9-7-8-17(3)14-20/h7-14H,6,15H2,1-5H3,(H2,25,26,27,30)
InChIKeyFMVLDYMURPGOSX-UHFFFAOYSA-N
MW403.53 g/mol
LogP4.53
Rot. Bonds5

About N-[N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(4-methylphenyl)carbamimidoyl]-3-methylbenzamide

N-[N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(4-methylphenyl)carbamimidoyl]-3-methylbenzamide (PubChem CID 46293039) has the molecular formula C24H29N5O and a molecular weight of 403.53 g/mol. Its IUPAC name is N-[N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(4-methylphenyl)carbamimidoyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(4-methylphenyl)carbamimidoyl]-3-methylbenzamide
PubChem CID46293039
Molecular FormulaC24H29N5O
Molecular Weight403.53 g/mol
Exact Mass403.24
IUPAC NameN-[N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(4-methylphenyl)carbamimidoyl]-3-methylbenzamide
SMILESCCn1nc(C)c(C/N=C(\NC(=O)c2cccc(C)c2)Nc2ccc(C)cc2)c1C
InChIInChI=1S/C24H29N5O/c1-6-29-19(5)22(18(4)28-29)15-25-24(26-21-12-10-16(2)11-13-21)27-23(30)20-9-7-8-17(3)14-20/h7-14H,6,15H2,1-5H3,(H2,25,26,27,30)
InChIKeyFMVLDYMURPGOSX-UHFFFAOYSA-N
XLogP4.53
TPSA71.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 54.53
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-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-N-(4-methylphenyl)carbamimidoyl]-3-methylbenzamide
CID 46294276
N-[N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(4-methylphenyl)carbamimidoyl]-2-methylbenzamide
CID 46293229
N-[N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(4-methoxyphenyl)carbamimidoyl]-3,5-dimethylbenzamide
CID 46293121
4-acetamido-N-[N-(3,5-dimethylphenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
CID 46293077
N-[N-(4-ethoxyphenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]-3-fluorobenzamide
CID 46293140
N-[N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(4-propan-2-ylphenyl)carbamimidoyl]benzamide
CID 46293192
N-[N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(3-methylphenyl)carbamimidoyl]-2-methylbenzamide
CID 46293230
N-[N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(2-methoxy-5-methylphenyl)carbamimidoyl]-3-fluorobenzamide
CID 46293156
2-chloro-N-[N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(3-methylphenyl)carbamimidoyl]benzamide
CID 46293180
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-(3-bromophenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]-3-fluoro-4-methylbenzamide
CID 46293217

Frequently Asked Questions

What is the IUPAC name of N-[N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(4-methylphenyl)carbamimidoyl]-3-methylbenzamide?
The IUPAC name of N-[N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(4-methylphenyl)carbamimidoyl]-3-methylbenzamide (CID 46293039) is N-[N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(4-methylphenyl)carbamimidoyl]-3-methylbenzamide.
What is the SMILES notation for N-[N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(4-methylphenyl)carbamimidoyl]-3-methylbenzamide?
The canonical SMILES for N-[N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(4-methylphenyl)carbamimidoyl]-3-methylbenzamide is CCn1nc(C)c(C/N=C(\NC(=O)c2cccc(C)c2)Nc2ccc(C)cc2)c1C.
What is the InChIKey of N-[N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(4-methylphenyl)carbamimidoyl]-3-methylbenzamide?
The InChIKey is FMVLDYMURPGOSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O/c1-6-29-19(5)22(18(4)28-29)15-25-24(26-21-12-10-16(2)11-13-21)27-23(30)20-9-7-8-17(3)14-20/h7-14H,6,15H2,1-5H3,(H2,25,26,27,30).
What are the key properties of N-[N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(4-methylphenyl)carbamimidoyl]-3-methylbenzamide?
N-[N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(4-methylphenyl)carbamimidoyl]-3-methylbenzamide has a molecular weight of 403.53 g/mol, XLogP of 4.53, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(4-methylphenyl)carbamimidoyl]-3-methylbenzamide is sourced from PubChem (CID 46293039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).