ethyl 2-[(2-cyclohexyl-1-phenylethyl)amino]-1,3-benzoxazole-5-carboxylate

C24H28N2O3 — CID 10363126

IUPACethyl 2-[(2-cyclohexyl-1-phenylethyl)amino]-1,3-benzoxazole-5-carboxylate
SMILESCCOC(=O)c1ccc2oc(NC(CC3CCCCC3)c3ccccc3)nc2c1
InChIInChI=1S/C24H28N2O3/c1-2-28-23(27)19-13-14-22-21(16-19)26-24(29-22)25-20(18-11-7-4-8-12-18)15-17-9-5-3-6-10-17/h4,7-8,11-14,16-17,20H,2-3,5-6,9-10,15H2,1H3,(H,25,26)
InChIKeyRCIRNMJCLYBRKT-UHFFFAOYSA-N
MW392.50 g/mol
LogP6.13
Rot. Bonds7

About ethyl 2-[(2-cyclohexyl-1-phenylethyl)amino]-1,3-benzoxazole-5-carboxylate

ethyl 2-[(2-cyclohexyl-1-phenylethyl)amino]-1,3-benzoxazole-5-carboxylate (PubChem CID 10363126) has the molecular formula C24H28N2O3 and a molecular weight of 392.50 g/mol. Its IUPAC name is ethyl 2-[(2-cyclohexyl-1-phenylethyl)amino]-1,3-benzoxazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2-cyclohexyl-1-phenylethyl)amino]-1,3-benzoxazole-5-carboxylate
PubChem CID10363126
Molecular FormulaC24H28N2O3
Molecular Weight392.50 g/mol
Exact Mass392.21
IUPAC Nameethyl 2-[(2-cyclohexyl-1-phenylethyl)amino]-1,3-benzoxazole-5-carboxylate
SMILESCCOC(=O)c1ccc2oc(NC(CC3CCCCC3)c3ccccc3)nc2c1
InChIInChI=1S/C24H28N2O3/c1-2-28-23(27)19-13-14-22-21(16-19)26-24(29-22)25-20(18-11-7-4-8-12-18)15-17-9-5-3-6-10-17/h4,7-8,11-14,16-17,20H,2-3,5-6,9-10,15H2,1H3,(H,25,26)
InChIKeyRCIRNMJCLYBRKT-UHFFFAOYSA-N
XLogP6.13
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.50
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-cyclohexyl-1-phenylethyl)amino]-1,3-benzoxazole-5-carboxylate?
The IUPAC name of ethyl 2-[(2-cyclohexyl-1-phenylethyl)amino]-1,3-benzoxazole-5-carboxylate (CID 10363126) is ethyl 2-[(2-cyclohexyl-1-phenylethyl)amino]-1,3-benzoxazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[(2-cyclohexyl-1-phenylethyl)amino]-1,3-benzoxazole-5-carboxylate?
The canonical SMILES for ethyl 2-[(2-cyclohexyl-1-phenylethyl)amino]-1,3-benzoxazole-5-carboxylate is CCOC(=O)c1ccc2oc(NC(CC3CCCCC3)c3ccccc3)nc2c1.
What is the InChIKey of ethyl 2-[(2-cyclohexyl-1-phenylethyl)amino]-1,3-benzoxazole-5-carboxylate?
The InChIKey is RCIRNMJCLYBRKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O3/c1-2-28-23(27)19-13-14-22-21(16-19)26-24(29-22)25-20(18-11-7-4-8-12-18)15-17-9-5-3-6-10-17/h4,7-8,11-14,16-17,20H,2-3,5-6,9-10,15H2,1H3,(H,25,26).
What are the key properties of ethyl 2-[(2-cyclohexyl-1-phenylethyl)amino]-1,3-benzoxazole-5-carboxylate?
ethyl 2-[(2-cyclohexyl-1-phenylethyl)amino]-1,3-benzoxazole-5-carboxylate has a molecular weight of 392.50 g/mol, XLogP of 6.13, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-cyclohexyl-1-phenylethyl)amino]-1,3-benzoxazole-5-carboxylate is sourced from PubChem (CID 10363126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).