About [4-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl-[3-(1-propan-2-ylpyrazol-4-yl)phenyl]carbamoyl]cyclohexyl] N-butylcarbamate
[4-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl-[3-(1-propan-2-ylpyrazol-4-yl)phenyl]carbamoyl]cyclohexyl] N-butylcarbamate (PubChem CID 163732144) has the molecular formula C39H54N4O4
and a molecular weight of 642.88 g/mol. Its IUPAC name is [4-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl-[3-(1-propan-2-ylpyrazol-4-yl)phenyl]carbamoyl]cyclohexyl] N-butylcarbamate.
Molecular Properties
| Compound Name | [4-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl-[3-(1-propan-2-ylpyrazol-4-yl)phenyl]carbamoyl]cyclohexyl] N-butylcarbamate |
|---|
| PubChem CID | 163732144 |
|---|
| Molecular Formula | C39H54N4O4 |
|---|
| Molecular Weight | 642.88 g/mol |
|---|
| Exact Mass | 642.41 |
|---|
| IUPAC Name | [4-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl-[3-(1-propan-2-ylpyrazol-4-yl)phenyl]carbamoyl]cyclohexyl] N-butylcarbamate |
|---|
| SMILES | CCCCNC(=O)OC1CCC(C(=O)N(CC2CCC(c3ccc(OC)c(C)c3)CC2)c2cccc(-c3cnn(C(C)C)c3)c2)CC1 |
|---|
| InChI | InChI=1S/C39H54N4O4/c1-6-7-21-40-39(45)47-36-18-15-31(16-19-36)38(44)42(35-10-8-9-32(23-35)34-24-41-43(26-34)27(2)3)25-29-11-13-30(14-12-29)33-17-20-37(46-5)28(4)22-33/h8-10,17,20,22-24,26-27,29-31,36H,6-7,11-16,18-19,21,25H2,1-5H3,(H,40,45) |
|---|
| InChIKey | YEBUUGADPNODPR-UHFFFAOYSA-N |
|---|
| XLogP | 8.84 |
|---|
| TPSA | 85.69 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 12 |
|---|
| Heavy Atoms | 47 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 642.88 |
| LogP ≤ 5 | 8.84 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Analyze [4-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl-[3-(1-propan-2-ylpyrazol-4-yl)phenyl]carbamoyl]cyclohexyl] N-butylcarbamate with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of [4-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl-[3-(1-propan-2-ylpyrazol-4-yl)phenyl]carbamoyl]cyclohexyl] N-butylcarbamate?
The IUPAC name of [4-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl-[3-(1-propan-2-ylpyrazol-4-yl)phenyl]carbamoyl]cyclohexyl] N-butylcarbamate (CID 163732144) is [4-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl-[3-(1-propan-2-ylpyrazol-4-yl)phenyl]carbamoyl]cyclohexyl] N-butylcarbamate.
What is the SMILES notation for [4-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl-[3-(1-propan-2-ylpyrazol-4-yl)phenyl]carbamoyl]cyclohexyl] N-butylcarbamate?
The canonical SMILES for [4-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl-[3-(1-propan-2-ylpyrazol-4-yl)phenyl]carbamoyl]cyclohexyl] N-butylcarbamate is CCCCNC(=O)OC1CCC(C(=O)N(CC2CCC(c3ccc(OC)c(C)c3)CC2)c2cccc(-c3cnn(C(C)C)c3)c2)CC1.
What is the InChIKey of [4-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl-[3-(1-propan-2-ylpyrazol-4-yl)phenyl]carbamoyl]cyclohexyl] N-butylcarbamate?
The InChIKey is YEBUUGADPNODPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H54N4O4/c1-6-7-21-40-39(45)47-36-18-15-31(16-19-36)38(44)42(35-10-8-9-32(23-35)34-24-41-43(26-34)27(2)3)25-29-11-13-30(14-12-29)33-17-20-37(46-5)28(4)22-33/h8-10,17,20,22-24,26-27,29-31,36H,6-7,11-16,18-19,21,25H2,1-5H3,(H,40,45).
What are the key properties of [4-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl-[3-(1-propan-2-ylpyrazol-4-yl)phenyl]carbamoyl]cyclohexyl] N-butylcarbamate?
[4-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl-[3-(1-propan-2-ylpyrazol-4-yl)phenyl]carbamoyl]cyclohexyl] N-butylcarbamate has a molecular weight of 642.88 g/mol, XLogP of 8.84, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl-[3-(1-propan-2-ylpyrazol-4-yl)phenyl]carbamoyl]cyclohexyl] N-butylcarbamate is sourced from PubChem (CID 163732144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).