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

C34H41ClN4O3 — CID 164846367

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

tert-butyl N-[4-[[3-chloro-4-(1-cyanocyclopropyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]anilino]methyl]cyclohexyl]carbamate (PubChem CID 164846367) has the molecular formula C34H41ClN4O3 and a molecular weight of 589.18 g/mol. Its IUPAC name is tert-butyl N-[4-[[3-chloro-4-(1-cyanocyclopropyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]anilino]methyl]cyclohexyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[[3-chloro-4-(1-cyanocyclopropyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]anilino]methyl]cyclohexyl]carbamate
• PubChem CID: 164846367
• Molecular Formula: C34H41ClN4O3
• Molecular Weight: 589.18 g/mol
• Exact Mass: 588.29
• IUPAC Name: tert-butyl N-[4-[[3-chloro-4-(1-cyanocyclopropyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]anilino]methyl]cyclohexyl]carbamate
• SMILES: Cc1ccc(-c2c(C)noc2C)cc1N(CC1CCC(NC(=O)OC(C)(C)C)CC1)c1ccc(C2(C#N)CC2)c(Cl)c1
• InChI: InChI=1S/C34H41ClN4O3/c1-21-7-10-25(31-22(2)38-42-23(31)3)17-30(21)39(27-13-14-28(29(35)18-27)34(20-36)15-16-34)19-24-8-11-26(12-9-24)37-32(40)41-33(4,5)6/h7,10,13-14,17-18,24,26H,8-9,11-12,15-16,19H2,1-6H3,(H,37,40)
• InChIKey: PYHHMYQCUMCQTH-UHFFFAOYSA-N
• XLogP: 8.70
• TPSA: 91.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.18
LogP ≤ 5	8.70
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-(1-cyanocyclopropyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]anilino]methyl]cyclohexyl]carbamate?

The IUPAC name of tert-butyl N-[4-[[3-chloro-4-(1-cyanocyclopropyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]anilino]methyl]cyclohexyl]carbamate (CID 164846367) is tert-butyl N-[4-[[3-chloro-4-(1-cyanocyclopropyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]anilino]methyl]cyclohexyl]carbamate.

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

The canonical SMILES for tert-butyl N-[4-[[3-chloro-4-(1-cyanocyclopropyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]anilino]methyl]cyclohexyl]carbamate is Cc1ccc(-c2c(C)noc2C)cc1N(CC1CCC(NC(=O)OC(C)(C)C)CC1)c1ccc(C2(C#N)CC2)c(Cl)c1.

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

The InChIKey is PYHHMYQCUMCQTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41ClN4O3/c1-21-7-10-25(31-22(2)38-42-23(31)3)17-30(21)39(27-13-14-28(29(35)18-27)34(20-36)15-16-34)19-24-8-11-26(12-9-24)37-32(40)41-33(4,5)6/h7,10,13-14,17-18,24,26H,8-9,11-12,15-16,19H2,1-6H3,(H,37,40).

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

tert-butyl N-[4-[[3-chloro-4-(1-cyanocyclopropyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]anilino]methyl]cyclohexyl]carbamate has a molecular weight of 589.18 g/mol, XLogP of 8.70, 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-(1-cyanocyclopropyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]anilino]methyl]cyclohexyl]carbamate is sourced from PubChem (CID 164846367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).