4-[[4-(1-cyanocyclopropyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]anilino]methyl]cyclohexane-1-carboxylic acid

C30H33N3O3 — CID 175717963

About 4-[[4-(1-cyanocyclopropyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]anilino]methyl]cyclohexane-1-carboxylic acid

4-[[4-(1-cyanocyclopropyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]anilino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 175717963) has the molecular formula C30H33N3O3 and a molecular weight of 483.61 g/mol. Its IUPAC name is 4-[[4-(1-cyanocyclopropyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]anilino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[4-(1-cyanocyclopropyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]anilino]methyl]cyclohexane-1-carboxylic acid
• PubChem CID: 175717963
• Molecular Formula: C30H33N3O3
• Molecular Weight: 483.61 g/mol
• Exact Mass: 483.25
• IUPAC Name: 4-[[4-(1-cyanocyclopropyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]anilino]methyl]cyclohexane-1-carboxylic acid
• SMILES: Cc1ccc(-c2c(C)noc2C)cc1N(CC1CCC(C(=O)O)CC1)c1ccc(C2(C#N)CC2)cc1
• InChI: InChI=1S/C30H33N3O3/c1-19-4-7-24(28-20(2)32-36-21(28)3)16-27(19)33(17-22-5-8-23(9-6-22)29(34)35)26-12-10-25(11-13-26)30(18-31)14-15-30/h4,7,10-13,16,22-23H,5-6,8-9,14-15,17H2,1-3H3,(H,34,35)
• InChIKey: RFRVXXMUUOMQSM-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 90.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.61
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(1-cyanocyclopropyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]anilino]methyl]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[[4-(1-cyanocyclopropyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]anilino]methyl]cyclohexane-1-carboxylic acid (CID 175717963) is 4-[[4-(1-cyanocyclopropyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]anilino]methyl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[[4-(1-cyanocyclopropyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]anilino]methyl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[[4-(1-cyanocyclopropyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]anilino]methyl]cyclohexane-1-carboxylic acid is Cc1ccc(-c2c(C)noc2C)cc1N(CC1CCC(C(=O)O)CC1)c1ccc(C2(C#N)CC2)cc1.

What is the InChIKey of 4-[[4-(1-cyanocyclopropyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]anilino]methyl]cyclohexane-1-carboxylic acid?

The InChIKey is RFRVXXMUUOMQSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O3/c1-19-4-7-24(28-20(2)32-36-21(28)3)16-27(19)33(17-22-5-8-23(9-6-22)29(34)35)26-12-10-25(11-13-26)30(18-31)14-15-30/h4,7,10-13,16,22-23H,5-6,8-9,14-15,17H2,1-3H3,(H,34,35).

What are the key properties of 4-[[4-(1-cyanocyclopropyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]anilino]methyl]cyclohexane-1-carboxylic acid?

4-[[4-(1-cyanocyclopropyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]anilino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 483.61 g/mol, XLogP of 6.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-(1-cyanocyclopropyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]anilino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 175717963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).