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

C27H35N5O3 — CID 46293541

IUPACN-[N-(2,5-dimethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-3,4-diethoxybenzamide
SMILESCCOc1ccc(C(=O)N/C(=N\Cc2c(C)nn(C)c2C)Nc2cc(C)ccc2C)cc1OCC
InChIInChI=1S/C27H35N5O3/c1-8-34-24-13-12-21(15-25(24)35-9-2)26(33)30-27(29-23-14-17(3)10-11-18(23)4)28-16-22-19(5)31-32(7)20(22)6/h10-15H,8-9,16H2,1-7H3,(H2,28,29,30,33)
InChIKeyJXTDMCLOIZCUGS-UHFFFAOYSA-N
MW477.61 g/mol
LogP4.85
Rot. Bonds8

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

N-[N-(2,5-dimethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-3,4-diethoxybenzamide (PubChem CID 46293541) has the molecular formula C27H35N5O3 and a molecular weight of 477.61 g/mol. Its IUPAC name is N-[N-(2,5-dimethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-3,4-diethoxybenzamide.

Molecular Properties

Compound NameN-[N-(2,5-dimethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-3,4-diethoxybenzamide
PubChem CID46293541
Molecular FormulaC27H35N5O3
Molecular Weight477.61 g/mol
Exact Mass477.27
IUPAC NameN-[N-(2,5-dimethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-3,4-diethoxybenzamide
SMILESCCOc1ccc(C(=O)N/C(=N\Cc2c(C)nn(C)c2C)Nc2cc(C)ccc2C)cc1OCC
InChIInChI=1S/C27H35N5O3/c1-8-34-24-13-12-21(15-25(24)35-9-2)26(33)30-27(29-23-14-17(3)10-11-18(23)4)28-16-22-19(5)31-32(7)20(22)6/h10-15H,8-9,16H2,1-7H3,(H2,28,29,30,33)
InChIKeyJXTDMCLOIZCUGS-UHFFFAOYSA-N
XLogP4.85
TPSA89.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.61
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

3,4-diethoxy-N-[N-(3-ethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
CID 46293545
3,4,5-trimethoxy-N-[N-(2-methoxy-5-methylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
CID 46293745
N-[N-(2,4-dimethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-3,4-difluorobenzamide
CID 46293558
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-(2,5-dimethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-2-fluorobenzamide
CID 46293438
N-[N-(2-methoxy-5-methylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-1,3-benzodioxole-5-carboxamide
CID 46293472
N-[N-(2,3-dimethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-3-methylbenzamide
CID 46293498
N-[N-(2-methoxy-5-methylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-2-methylbenzamide
CID 46293702
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
3,4-dimethoxy-N-[N-(3-methoxyphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
CID 46293386

Frequently Asked Questions

What is the IUPAC name of N-[N-(2,5-dimethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-3,4-diethoxybenzamide?
The IUPAC name of N-[N-(2,5-dimethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-3,4-diethoxybenzamide (CID 46293541) is N-[N-(2,5-dimethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-3,4-diethoxybenzamide.
What is the SMILES notation for N-[N-(2,5-dimethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-3,4-diethoxybenzamide?
The canonical SMILES for N-[N-(2,5-dimethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-3,4-diethoxybenzamide is CCOc1ccc(C(=O)N/C(=N\Cc2c(C)nn(C)c2C)Nc2cc(C)ccc2C)cc1OCC.
What is the InChIKey of N-[N-(2,5-dimethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-3,4-diethoxybenzamide?
The InChIKey is JXTDMCLOIZCUGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O3/c1-8-34-24-13-12-21(15-25(24)35-9-2)26(33)30-27(29-23-14-17(3)10-11-18(23)4)28-16-22-19(5)31-32(7)20(22)6/h10-15H,8-9,16H2,1-7H3,(H2,28,29,30,33).
What are the key properties of N-[N-(2,5-dimethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-3,4-diethoxybenzamide?
N-[N-(2,5-dimethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-3,4-diethoxybenzamide has a molecular weight of 477.61 g/mol, XLogP of 4.85, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-(2,5-dimethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-3,4-diethoxybenzamide is sourced from PubChem (CID 46293541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).