tert-butyl N-[[4-[(3-chloro-4-cyano-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]anilino)methyl]cyclohexyl]methyl]carbamate

C32H39ClN4O3 — CID 155331811

About tert-butyl N-[[4-[(3-chloro-4-cyano-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]anilino)methyl]cyclohexyl]methyl]carbamate

tert-butyl N-[[4-[(3-chloro-4-cyano-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]anilino)methyl]cyclohexyl]methyl]carbamate (PubChem CID 155331811) has the molecular formula C32H39ClN4O3 and a molecular weight of 563.14 g/mol. Its IUPAC name is tert-butyl N-[[4-[(3-chloro-4-cyano-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]anilino)methyl]cyclohexyl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[4-[(3-chloro-4-cyano-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]anilino)methyl]cyclohexyl]methyl]carbamate
• PubChem CID: 155331811
• Molecular Formula: C32H39ClN4O3
• Molecular Weight: 563.14 g/mol
• Exact Mass: 562.27
• IUPAC Name: tert-butyl N-[[4-[(3-chloro-4-cyano-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]anilino)methyl]cyclohexyl]methyl]carbamate
• SMILES: Cc1ccc(-c2c(C)noc2C)cc1N(CC1CCC(CNC(=O)OC(C)(C)C)CC1)c1ccc(C#N)c(Cl)c1
• InChI: InChI=1S/C32H39ClN4O3/c1-20-7-12-25(30-21(2)36-40-22(30)3)15-29(20)37(27-14-13-26(17-34)28(33)16-27)19-24-10-8-23(9-11-24)18-35-31(38)39-32(4,5)6/h7,12-16,23-24H,8-11,18-19H2,1-6H3,(H,35,38)
• InChIKey: RAXUMKOLQILTKO-UHFFFAOYSA-N
• XLogP: 8.26
• TPSA: 91.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.14
LogP ≤ 5	8.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[(3-chloro-4-cyano-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]anilino)methyl]cyclohexyl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[4-[(3-chloro-4-cyano-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]anilino)methyl]cyclohexyl]methyl]carbamate (CID 155331811) is tert-butyl N-[[4-[(3-chloro-4-cyano-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]anilino)methyl]cyclohexyl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[4-[(3-chloro-4-cyano-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]anilino)methyl]cyclohexyl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[4-[(3-chloro-4-cyano-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]anilino)methyl]cyclohexyl]methyl]carbamate is Cc1ccc(-c2c(C)noc2C)cc1N(CC1CCC(CNC(=O)OC(C)(C)C)CC1)c1ccc(C#N)c(Cl)c1.

What is the InChIKey of tert-butyl N-[[4-[(3-chloro-4-cyano-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]anilino)methyl]cyclohexyl]methyl]carbamate?

The InChIKey is RAXUMKOLQILTKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39ClN4O3/c1-20-7-12-25(30-21(2)36-40-22(30)3)15-29(20)37(27-14-13-26(17-34)28(33)16-27)19-24-10-8-23(9-11-24)18-35-31(38)39-32(4,5)6/h7,12-16,23-24H,8-11,18-19H2,1-6H3,(H,35,38).

What are the key properties of tert-butyl N-[[4-[(3-chloro-4-cyano-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]anilino)methyl]cyclohexyl]methyl]carbamate?

tert-butyl N-[[4-[(3-chloro-4-cyano-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]anilino)methyl]cyclohexyl]methyl]carbamate has a molecular weight of 563.14 g/mol, XLogP of 8.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[4-[(3-chloro-4-cyano-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]anilino)methyl]cyclohexyl]methyl]carbamate is sourced from PubChem (CID 155331811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).