3,4-dimethoxy-N-[N-(3-methoxyphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide

C24H29N5O4 — CID 46293386

IUPAC3,4-dimethoxy-N-[N-(3-methoxyphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
SMILESCOc1cccc(N/C(=N/Cc2c(C)nn(C)c2C)NC(=O)c2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C24H29N5O4/c1-15-20(16(2)29(3)28-15)14-25-24(26-18-8-7-9-19(13-18)31-4)27-23(30)17-10-11-21(32-5)22(12-17)33-6/h7-13H,14H2,1-6H3,(H2,25,26,27,30)
InChIKeyFGAVIROKOLDCRI-UHFFFAOYSA-N
MW451.53 g/mol
LogP3.46
Rot. Bonds7

About 3,4-dimethoxy-N-[N-(3-methoxyphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide

3,4-dimethoxy-N-[N-(3-methoxyphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide (PubChem CID 46293386) has the molecular formula C24H29N5O4 and a molecular weight of 451.53 g/mol. Its IUPAC name is 3,4-dimethoxy-N-[N-(3-methoxyphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide.

Molecular Properties

Compound Name3,4-dimethoxy-N-[N-(3-methoxyphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
PubChem CID46293386
Molecular FormulaC24H29N5O4
Molecular Weight451.53 g/mol
Exact Mass451.22
IUPAC Name3,4-dimethoxy-N-[N-(3-methoxyphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
SMILESCOc1cccc(N/C(=N/Cc2c(C)nn(C)c2C)NC(=O)c2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C24H29N5O4/c1-15-20(16(2)29(3)28-15)14-25-24(26-18-8-7-9-19(13-18)31-4)27-23(30)17-10-11-21(32-5)22(12-17)33-6/h7-13H,14H2,1-6H3,(H2,25,26,27,30)
InChIKeyFGAVIROKOLDCRI-UHFFFAOYSA-N
XLogP3.46
TPSA99.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 53.46
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'}

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Related Compounds

3,4-dimethoxy-N-[N-(2-methoxyphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
CID 46293395
N-[N-(3,4-dimethoxyphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-3-fluorobenzamide
CID 46293613
4-tert-butyl-N-[N-(3,4-dimethoxyphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
CID 46293353
3,4-diethoxy-N-[N-(3-ethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
CID 46293545
N-[N-(3-methoxyphenyl)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamimidoyl]-3,5-dimethylbenzamide
CID 46294562
N-[N-(3-methoxyphenyl)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamimidoyl]-4-(trifluoromethyl)benzamide
CID 46294557
4-tert-butyl-N-[N-(3-methylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
CID 46293340
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-(3-methoxyphenyl)carbamimidoyl]-1,3-benzodioxole-5-carboxamide
CID 46293004
N-[N-(2,3-dimethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-4-methoxybenzamide
CID 46293762
3,4,5-trimethoxy-N-[N-(2-methoxy-5-methylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
CID 46293745
4-acetamido-N-[N-(3-fluorophenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
CID 46293529

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-[N-(3-methoxyphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide?
The IUPAC name of 3,4-dimethoxy-N-[N-(3-methoxyphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide (CID 46293386) is 3,4-dimethoxy-N-[N-(3-methoxyphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide.
What is the SMILES notation for 3,4-dimethoxy-N-[N-(3-methoxyphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide?
The canonical SMILES for 3,4-dimethoxy-N-[N-(3-methoxyphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide is COc1cccc(N/C(=N/Cc2c(C)nn(C)c2C)NC(=O)c2ccc(OC)c(OC)c2)c1.
What is the InChIKey of 3,4-dimethoxy-N-[N-(3-methoxyphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide?
The InChIKey is FGAVIROKOLDCRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O4/c1-15-20(16(2)29(3)28-15)14-25-24(26-18-8-7-9-19(13-18)31-4)27-23(30)17-10-11-21(32-5)22(12-17)33-6/h7-13H,14H2,1-6H3,(H2,25,26,27,30).
What are the key properties of 3,4-dimethoxy-N-[N-(3-methoxyphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide?
3,4-dimethoxy-N-[N-(3-methoxyphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide has a molecular weight of 451.53 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-N-[N-(3-methoxyphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide is sourced from PubChem (CID 46293386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).