[4-(tert-butylamino)cyclohexyl] N-[4-[(E)-4-(6-formyl-2-oxo-1,3-benzoxazol-3-yl)but-1-enyl]-2-phenylphenyl]carbamate

C35H39N3O5 — CID 90240318

About [4-(tert-butylamino)cyclohexyl] N-[4-[(E)-4-(6-formyl-2-oxo-1,3-benzoxazol-3-yl)but-1-enyl]-2-phenylphenyl]carbamate

[4-(tert-butylamino)cyclohexyl] N-[4-[(E)-4-(6-formyl-2-oxo-1,3-benzoxazol-3-yl)but-1-enyl]-2-phenylphenyl]carbamate (PubChem CID 90240318) has the molecular formula C35H39N3O5 and a molecular weight of 581.71 g/mol. Its IUPAC name is [4-(tert-butylamino)cyclohexyl] N-[4-[(E)-4-(6-formyl-2-oxo-1,3-benzoxazol-3-yl)but-1-enyl]-2-phenylphenyl]carbamate.

Molecular Properties

• Compound Name: [4-(tert-butylamino)cyclohexyl] N-[4-[(E)-4-(6-formyl-2-oxo-1,3-benzoxazol-3-yl)but-1-enyl]-2-phenylphenyl]carbamate
• PubChem CID: 90240318
• Molecular Formula: C35H39N3O5
• Molecular Weight: 581.71 g/mol
• Exact Mass: 581.29
• IUPAC Name: [4-(tert-butylamino)cyclohexyl] N-[4-[(E)-4-(6-formyl-2-oxo-1,3-benzoxazol-3-yl)but-1-enyl]-2-phenylphenyl]carbamate
• SMILES: CC(C)(C)NC1CCC(OC(=O)Nc2ccc(/C=C/CCn3c(=O)oc4cc(C=O)ccc43)cc2-c2ccccc2)CC1
• InChI: InChI=1S/C35H39N3O5/c1-35(2,3)37-27-14-16-28(17-15-27)42-33(40)36-30-18-12-24(21-29(30)26-10-5-4-6-11-26)9-7-8-20-38-31-19-13-25(23-39)22-32(31)43-34(38)41/h4-7,9-13,18-19,21-23,27-28,37H,8,14-17,20H2,1-3H3,(H,36,40)/b9-7+
• InChIKey: OBNDLCCSNMQARB-VQHVLOKHSA-N
• XLogP: 7.43
• TPSA: 102.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.71
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-(tert-butylamino)cyclohexyl] N-[4-[(E)-4-(6-formyl-2-oxo-1,3-benzoxazol-3-yl)but-1-enyl]-2-phenylphenyl]carbamate?

The IUPAC name of [4-(tert-butylamino)cyclohexyl] N-[4-[(E)-4-(6-formyl-2-oxo-1,3-benzoxazol-3-yl)but-1-enyl]-2-phenylphenyl]carbamate (CID 90240318) is [4-(tert-butylamino)cyclohexyl] N-[4-[(E)-4-(6-formyl-2-oxo-1,3-benzoxazol-3-yl)but-1-enyl]-2-phenylphenyl]carbamate.

What is the SMILES notation for [4-(tert-butylamino)cyclohexyl] N-[4-[(E)-4-(6-formyl-2-oxo-1,3-benzoxazol-3-yl)but-1-enyl]-2-phenylphenyl]carbamate?

The canonical SMILES for [4-(tert-butylamino)cyclohexyl] N-[4-[(E)-4-(6-formyl-2-oxo-1,3-benzoxazol-3-yl)but-1-enyl]-2-phenylphenyl]carbamate is CC(C)(C)NC1CCC(OC(=O)Nc2ccc(/C=C/CCn3c(=O)oc4cc(C=O)ccc43)cc2-c2ccccc2)CC1.

What is the InChIKey of [4-(tert-butylamino)cyclohexyl] N-[4-[(E)-4-(6-formyl-2-oxo-1,3-benzoxazol-3-yl)but-1-enyl]-2-phenylphenyl]carbamate?

The InChIKey is OBNDLCCSNMQARB-VQHVLOKHSA-N. The full InChI is InChI=1S/C35H39N3O5/c1-35(2,3)37-27-14-16-28(17-15-27)42-33(40)36-30-18-12-24(21-29(30)26-10-5-4-6-11-26)9-7-8-20-38-31-19-13-25(23-39)22-32(31)43-34(38)41/h4-7,9-13,18-19,21-23,27-28,37H,8,14-17,20H2,1-3H3,(H,36,40)/b9-7+.

What are the key properties of [4-(tert-butylamino)cyclohexyl] N-[4-[(E)-4-(6-formyl-2-oxo-1,3-benzoxazol-3-yl)but-1-enyl]-2-phenylphenyl]carbamate?

[4-(tert-butylamino)cyclohexyl] N-[4-[(E)-4-(6-formyl-2-oxo-1,3-benzoxazol-3-yl)but-1-enyl]-2-phenylphenyl]carbamate has a molecular weight of 581.71 g/mol, XLogP of 7.43, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(tert-butylamino)cyclohexyl] N-[4-[(E)-4-(6-formyl-2-oxo-1,3-benzoxazol-3-yl)but-1-enyl]-2-phenylphenyl]carbamate is sourced from PubChem (CID 90240318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).