N-[N-(2,3-dimethylphenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]-3,4,5-trimethoxybenzamide

C27H35N5O4 — CID 46293260

IUPACN-[N-(2,3-dimethylphenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]-3,4,5-trimethoxybenzamide
SMILESCCn1nc(C)c(C/N=C(\NC(=O)c2cc(OC)c(OC)c(OC)c2)Nc2cccc(C)c2C)c1C
InChIInChI=1S/C27H35N5O4/c1-9-32-19(5)21(18(4)31-32)15-28-27(29-22-12-10-11-16(2)17(22)3)30-26(33)20-13-23(34-6)25(36-8)24(14-20)35-7/h10-14H,9,15H2,1-8H3,(H2,28,29,30,33)
InChIKeyOKGGRWNNSJAYFQ-UHFFFAOYSA-N
MW493.61 g/mol
LogP4.56
Rot. Bonds8

About N-[N-(2,3-dimethylphenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]-3,4,5-trimethoxybenzamide

N-[N-(2,3-dimethylphenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]-3,4,5-trimethoxybenzamide (PubChem CID 46293260) has the molecular formula C27H35N5O4 and a molecular weight of 493.61 g/mol. Its IUPAC name is N-[N-(2,3-dimethylphenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[N-(2,3-dimethylphenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]-3,4,5-trimethoxybenzamide
PubChem CID46293260
Molecular FormulaC27H35N5O4
Molecular Weight493.61 g/mol
Exact Mass493.27
IUPAC NameN-[N-(2,3-dimethylphenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]-3,4,5-trimethoxybenzamide
SMILESCCn1nc(C)c(C/N=C(\NC(=O)c2cc(OC)c(OC)c(OC)c2)Nc2cccc(C)c2C)c1C
InChIInChI=1S/C27H35N5O4/c1-9-32-19(5)21(18(4)31-32)15-28-27(29-22-12-10-11-16(2)17(22)3)30-26(33)20-13-23(34-6)25(36-8)24(14-20)35-7/h10-14H,9,15H2,1-8H3,(H2,28,29,30,33)
InChIKeyOKGGRWNNSJAYFQ-UHFFFAOYSA-N
XLogP4.56
TPSA99.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.61
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N-[N-(2,3-dimethylphenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]-3,4,5-trimethoxybenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(2-methoxyphenyl)carbamimidoyl]-3,4-dimethoxybenzamide
CID 46292952
N-[N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(2-methoxy-5-methylphenyl)carbamimidoyl]-2,3-dimethoxybenzamide
CID 46293103
3,4,5-trimethoxy-N-[N-(2-methoxy-5-methylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
CID 46293745
N-[N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(2-methoxy-5-methylphenyl)carbamimidoyl]-3-fluorobenzamide
CID 46293156
N-[N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(2-methoxyphenyl)carbamimidoyl]-4-(trifluoromethyl)benzamide
CID 46292916
4-tert-butyl-N-[N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(2-methoxy-5-methylphenyl)carbamimidoyl]benzamide
CID 46292910
N-[N-(2,3-dimethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-4-methoxybenzamide
CID 46293762
N-[N-(2-ethoxyphenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]-2-methylbenzamide
CID 46293220
N-[N-(2,3-dimethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-3-methylbenzamide
CID 46293498
N-[N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(4-methoxyphenyl)carbamimidoyl]-3,5-dimethylbenzamide
CID 46293121
2-bromo-N-[N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(2-methylphenyl)carbamimidoyl]benzamide
CID 46293163
N-[N-(2,3-dimethylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-3,4,5-trimethoxybenzamide
CID 94090123

Frequently Asked Questions

What is the IUPAC name of N-[N-(2,3-dimethylphenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[N-(2,3-dimethylphenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]-3,4,5-trimethoxybenzamide (CID 46293260) is N-[N-(2,3-dimethylphenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[N-(2,3-dimethylphenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[N-(2,3-dimethylphenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]-3,4,5-trimethoxybenzamide is CCn1nc(C)c(C/N=C(\NC(=O)c2cc(OC)c(OC)c(OC)c2)Nc2cccc(C)c2C)c1C.
What is the InChIKey of N-[N-(2,3-dimethylphenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]-3,4,5-trimethoxybenzamide?
The InChIKey is OKGGRWNNSJAYFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O4/c1-9-32-19(5)21(18(4)31-32)15-28-27(29-22-12-10-11-16(2)17(22)3)30-26(33)20-13-23(34-6)25(36-8)24(14-20)35-7/h10-14H,9,15H2,1-8H3,(H2,28,29,30,33).
What are the key properties of N-[N-(2,3-dimethylphenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]-3,4,5-trimethoxybenzamide?
N-[N-(2,3-dimethylphenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]-3,4,5-trimethoxybenzamide has a molecular weight of 493.61 g/mol, XLogP of 4.56, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-(2,3-dimethylphenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 46293260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).