4-tert-butyl-N-[N-(2-ethoxyphenyl)-N'-[(3-methyl-1-propylpyrazol-4-yl)methyl]carbamimidoyl]benzamide

C28H37N5O2 — CID 46293793

IUPAC4-tert-butyl-N-[N-(2-ethoxyphenyl)-N'-[(3-methyl-1-propylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
SMILESCCCn1cc(C/N=C(\NC(=O)c2ccc(C(C)(C)C)cc2)Nc2ccccc2OCC)c(C)n1
InChIInChI=1S/C28H37N5O2/c1-7-17-33-19-22(20(3)32-33)18-29-27(30-24-11-9-10-12-25(24)35-8-2)31-26(34)21-13-15-23(16-14-21)28(4,5)6/h9-16,19H,7-8,17-18H2,1-6H3,(H2,29,30,31,34)
InChIKeyWJOFZQSJALKJRW-UHFFFAOYSA-N
MW475.64 g/mol
LogP5.70
Rot. Bonds8

About 4-tert-butyl-N-[N-(2-ethoxyphenyl)-N'-[(3-methyl-1-propylpyrazol-4-yl)methyl]carbamimidoyl]benzamide

4-tert-butyl-N-[N-(2-ethoxyphenyl)-N'-[(3-methyl-1-propylpyrazol-4-yl)methyl]carbamimidoyl]benzamide (PubChem CID 46293793) has the molecular formula C28H37N5O2 and a molecular weight of 475.64 g/mol. Its IUPAC name is 4-tert-butyl-N-[N-(2-ethoxyphenyl)-N'-[(3-methyl-1-propylpyrazol-4-yl)methyl]carbamimidoyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[N-(2-ethoxyphenyl)-N'-[(3-methyl-1-propylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
PubChem CID46293793
Molecular FormulaC28H37N5O2
Molecular Weight475.64 g/mol
Exact Mass475.29
IUPAC Name4-tert-butyl-N-[N-(2-ethoxyphenyl)-N'-[(3-methyl-1-propylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
SMILESCCCn1cc(C/N=C(\NC(=O)c2ccc(C(C)(C)C)cc2)Nc2ccccc2OCC)c(C)n1
InChIInChI=1S/C28H37N5O2/c1-7-17-33-19-22(20(3)32-33)18-29-27(30-24-11-9-10-12-25(24)35-8-2)31-26(34)21-13-15-23(16-14-21)28(4,5)6/h9-16,19H,7-8,17-18H2,1-6H3,(H2,29,30,31,34)
InChIKeyWJOFZQSJALKJRW-UHFFFAOYSA-N
XLogP5.70
TPSA80.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.64
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-tert-butyl-N-[N-(2-ethoxyphenyl)-N'-[(3-methyl-1-propylpyrazol-4-yl)methyl]carbamimidoyl]benzamide 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-(2-ethoxyphenyl)-N'-[(3-methyl-1-propylpyrazol-4-yl)methyl]carbamimidoyl]-3-fluoro-4-methylbenzamide
CID 46293803
3,4-dimethoxy-N-[N-(2-methoxyphenyl)-N'-[(3-methyl-1-propylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
CID 46293976
4-acetamido-N-[N-(4-methylphenyl)-N'-[(3-methyl-1-propylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
CID 46293911
2-chloro-N-[N-(3-chloro-2-methylphenyl)-N'-[(3-methyl-1-propylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
CID 46293871
N-[N-(3,5-dimethylphenyl)-N'-[(3-methyl-1-propylpyrazol-4-yl)methyl]carbamimidoyl]-4-methoxybenzamide
CID 46294039
N-[N-(3-methoxyphenyl)-N'-[(3-methyl-1-propylpyrazol-4-yl)methyl]carbamimidoyl]-3,5-dimethylbenzamide
CID 46293841
N-[N-(4-bromophenyl)-N'-[(3-methyl-1-propylpyrazol-4-yl)methyl]carbamimidoyl]-3,5-dimethylbenzamide
CID 46293829
N-[N-(4-methylphenyl)-N'-[(3-methyl-1-propylpyrazol-4-yl)methyl]carbamimidoyl]-1,3-benzodioxole-5-carboxamide
CID 46293909
N-[N-(3,5-dimethylphenyl)-N'-[(3-methyl-1-propylpyrazol-4-yl)methyl]carbamimidoyl]-1,3-benzodioxole-5-carboxamide
CID 46294030
N-[N-(2-ethoxyphenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]-2-methylbenzamide
CID 46293220
N-[N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(2-methoxyphenyl)carbamimidoyl]-4-(trifluoromethyl)benzamide
CID 46292916
2-bromo-N-[N-(2-ethoxyphenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
CID 46293162

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[N-(2-ethoxyphenyl)-N'-[(3-methyl-1-propylpyrazol-4-yl)methyl]carbamimidoyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[N-(2-ethoxyphenyl)-N'-[(3-methyl-1-propylpyrazol-4-yl)methyl]carbamimidoyl]benzamide (CID 46293793) is 4-tert-butyl-N-[N-(2-ethoxyphenyl)-N'-[(3-methyl-1-propylpyrazol-4-yl)methyl]carbamimidoyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[N-(2-ethoxyphenyl)-N'-[(3-methyl-1-propylpyrazol-4-yl)methyl]carbamimidoyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[N-(2-ethoxyphenyl)-N'-[(3-methyl-1-propylpyrazol-4-yl)methyl]carbamimidoyl]benzamide is CCCn1cc(C/N=C(\NC(=O)c2ccc(C(C)(C)C)cc2)Nc2ccccc2OCC)c(C)n1.
What is the InChIKey of 4-tert-butyl-N-[N-(2-ethoxyphenyl)-N'-[(3-methyl-1-propylpyrazol-4-yl)methyl]carbamimidoyl]benzamide?
The InChIKey is WJOFZQSJALKJRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O2/c1-7-17-33-19-22(20(3)32-33)18-29-27(30-24-11-9-10-12-25(24)35-8-2)31-26(34)21-13-15-23(16-14-21)28(4,5)6/h9-16,19H,7-8,17-18H2,1-6H3,(H2,29,30,31,34).
What are the key properties of 4-tert-butyl-N-[N-(2-ethoxyphenyl)-N'-[(3-methyl-1-propylpyrazol-4-yl)methyl]carbamimidoyl]benzamide?
4-tert-butyl-N-[N-(2-ethoxyphenyl)-N'-[(3-methyl-1-propylpyrazol-4-yl)methyl]carbamimidoyl]benzamide has a molecular weight of 475.64 g/mol, XLogP of 5.70, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[N-(2-ethoxyphenyl)-N'-[(3-methyl-1-propylpyrazol-4-yl)methyl]carbamimidoyl]benzamide is sourced from PubChem (CID 46293793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).