4-tert-butyl-N-[N-(3,4-dimethoxyphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide

C27H35N5O3 — CID 46293353

IUPAC4-tert-butyl-N-[N-(3,4-dimethoxyphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
SMILESCOc1ccc(N/C(=N/Cc2c(C)nn(C)c2C)NC(=O)c2ccc(C(C)(C)C)cc2)cc1OC
InChIInChI=1S/C27H35N5O3/c1-17-22(18(2)32(6)31-17)16-28-26(29-21-13-14-23(34-7)24(15-21)35-8)30-25(33)19-9-11-20(12-10-19)27(3,4)5/h9-15H,16H2,1-8H3,(H2,28,29,30,33)
InChIKeyOTBAJOCVACPIKQ-UHFFFAOYSA-N
MW477.61 g/mol
LogP4.75
Rot. Bonds6

About 4-tert-butyl-N-[N-(3,4-dimethoxyphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide

4-tert-butyl-N-[N-(3,4-dimethoxyphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide (PubChem CID 46293353) has the molecular formula C27H35N5O3 and a molecular weight of 477.61 g/mol. Its IUPAC name is 4-tert-butyl-N-[N-(3,4-dimethoxyphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[N-(3,4-dimethoxyphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
PubChem CID46293353
Molecular FormulaC27H35N5O3
Molecular Weight477.61 g/mol
Exact Mass477.27
IUPAC Name4-tert-butyl-N-[N-(3,4-dimethoxyphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
SMILESCOc1ccc(N/C(=N/Cc2c(C)nn(C)c2C)NC(=O)c2ccc(C(C)(C)C)cc2)cc1OC
InChIInChI=1S/C27H35N5O3/c1-17-22(18(2)32(6)31-17)16-28-26(29-21-13-14-23(34-7)24(15-21)35-8)30-25(33)19-9-11-20(12-10-19)27(3,4)5/h9-15H,16H2,1-8H3,(H2,28,29,30,33)
InChIKeyOTBAJOCVACPIKQ-UHFFFAOYSA-N
XLogP4.75
TPSA89.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.61
LogP ≤ 54.75
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

N-[N-(3,4-dimethoxyphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-3-fluorobenzamide
CID 46293613
4-tert-butyl-N-[N-(3-methylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
CID 46293340
3,4-dimethoxy-N-[N-(3-methoxyphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
CID 46293386
3,4-dimethoxy-N-[N-(2-methoxyphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
CID 46293395
4-tert-butyl-N-[N-(4-chloro-2-methylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
CID 46293355
4-tert-butyl-N-[N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(2-methoxy-5-methylphenyl)carbamimidoyl]benzamide
CID 46292910
4-acetamido-N-[N-(3,5-dimethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
CID 46293527
4-acetamido-N-[N-(3-fluorophenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
CID 46293529
3,4,5-trimethoxy-N-[N-(2-methoxy-5-methylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
CID 46293745
N-[N-(3,4-dimethoxyphenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]-1,3-benzodioxole-5-carboxamide
CID 46293024
N-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-4-methylbenzamide
CID 46293722
4-acetamido-N-[N-(3-methylsulfanylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
CID 46293526

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[N-(3,4-dimethoxyphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[N-(3,4-dimethoxyphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide (CID 46293353) is 4-tert-butyl-N-[N-(3,4-dimethoxyphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[N-(3,4-dimethoxyphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[N-(3,4-dimethoxyphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide is COc1ccc(N/C(=N/Cc2c(C)nn(C)c2C)NC(=O)c2ccc(C(C)(C)C)cc2)cc1OC.
What is the InChIKey of 4-tert-butyl-N-[N-(3,4-dimethoxyphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide?
The InChIKey is OTBAJOCVACPIKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O3/c1-17-22(18(2)32(6)31-17)16-28-26(29-21-13-14-23(34-7)24(15-21)35-8)30-25(33)19-9-11-20(12-10-19)27(3,4)5/h9-15H,16H2,1-8H3,(H2,28,29,30,33).
What are the key properties of 4-tert-butyl-N-[N-(3,4-dimethoxyphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide?
4-tert-butyl-N-[N-(3,4-dimethoxyphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide has a molecular weight of 477.61 g/mol, XLogP of 4.75, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[N-(3,4-dimethoxyphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide is sourced from PubChem (CID 46293353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).