1-[4-[[2-(2-tert-butylphenoxy)-3-pyridinyl]carbamoylamino]phenyl]cyclohexane-1-carboxylic acid

C29H33N3O4 — CID 141131004

About 1-[4-[[2-(2-tert-butylphenoxy)-3-pyridinyl]carbamoylamino]phenyl]cyclohexane-1-carboxylic acid

1-[4-[[2-(2-tert-butylphenoxy)-3-pyridinyl]carbamoylamino]phenyl]cyclohexane-1-carboxylic acid (PubChem CID 141131004) has the molecular formula C29H33N3O4 and a molecular weight of 487.60 g/mol. Its IUPAC name is 1-[4-[[2-(2-tert-butylphenoxy)-3-pyridinyl]carbamoylamino]phenyl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-[[2-(2-tert-butylphenoxy)-3-pyridinyl]carbamoylamino]phenyl]cyclohexane-1-carboxylic acid
• PubChem CID: 141131004
• Molecular Formula: C29H33N3O4
• Molecular Weight: 487.60 g/mol
• Exact Mass: 487.25
• IUPAC Name: 1-[4-[[2-(2-tert-butylphenoxy)-3-pyridinyl]carbamoylamino]phenyl]cyclohexane-1-carboxylic acid
• SMILES: CC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(C2(C(=O)O)CCCCC2)cc1
• InChI: InChI=1S/C29H33N3O4/c1-28(2,3)22-10-5-6-12-24(22)36-25-23(11-9-19-30-25)32-27(35)31-21-15-13-20(14-16-21)29(26(33)34)17-7-4-8-18-29/h5-6,9-16,19H,4,7-8,17-18H2,1-3H3,(H,33,34)(H2,31,32,35)
• InChIKey: AZCXEHSFONJGKW-UHFFFAOYSA-N
• XLogP: 7.10
• TPSA: 100.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.60
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-(2-tert-butylphenoxy)-3-pyridinyl]carbamoylamino]phenyl]cyclohexane-1-carboxylic acid?

The IUPAC name of 1-[4-[[2-(2-tert-butylphenoxy)-3-pyridinyl]carbamoylamino]phenyl]cyclohexane-1-carboxylic acid (CID 141131004) is 1-[4-[[2-(2-tert-butylphenoxy)-3-pyridinyl]carbamoylamino]phenyl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 1-[4-[[2-(2-tert-butylphenoxy)-3-pyridinyl]carbamoylamino]phenyl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 1-[4-[[2-(2-tert-butylphenoxy)-3-pyridinyl]carbamoylamino]phenyl]cyclohexane-1-carboxylic acid is CC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(C2(C(=O)O)CCCCC2)cc1.

What is the InChIKey of 1-[4-[[2-(2-tert-butylphenoxy)-3-pyridinyl]carbamoylamino]phenyl]cyclohexane-1-carboxylic acid?

The InChIKey is AZCXEHSFONJGKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O4/c1-28(2,3)22-10-5-6-12-24(22)36-25-23(11-9-19-30-25)32-27(35)31-21-15-13-20(14-16-21)29(26(33)34)17-7-4-8-18-29/h5-6,9-16,19H,4,7-8,17-18H2,1-3H3,(H,33,34)(H2,31,32,35).

What are the key properties of 1-[4-[[2-(2-tert-butylphenoxy)-3-pyridinyl]carbamoylamino]phenyl]cyclohexane-1-carboxylic acid?

1-[4-[[2-(2-tert-butylphenoxy)-3-pyridinyl]carbamoylamino]phenyl]cyclohexane-1-carboxylic acid has a molecular weight of 487.60 g/mol, XLogP of 7.10, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[2-(2-tert-butylphenoxy)-3-pyridinyl]carbamoylamino]phenyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 141131004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).