ethene;N-(1-methyliminopentan-3-yl)-2-(2-propan-2-ylphenyl)-1,3-benzoxazole-4-carboxamide

C25H31N3O2 — CID 143281803

IUPACethene;N-(1-methyliminopentan-3-yl)-2-(2-propan-2-ylphenyl)-1,3-benzoxazole-4-carboxamide
SMILESC=C.CCC(C/C=N/C)NC(=O)c1cccc2oc(-c3ccccc3C(C)C)nc12
InChIInChI=1S/C23H27N3O2.C2H4/c1-5-16(13-14-24-4)25-22(27)19-11-8-12-20-21(19)26-23(28-20)18-10-7-6-9-17(18)15(2)3;1-2/h6-12,14-16H,5,13H2,1-4H3,(H,25,27);1-2H2/b24-14+;
InChIKeyPNKJSSHUQKFHBT-SXMBIPSUSA-N
MW405.54 g/mol
LogP6.02
Rot. Bonds7

About ethene;N-(1-methyliminopentan-3-yl)-2-(2-propan-2-ylphenyl)-1,3-benzoxazole-4-carboxamide

ethene;N-(1-methyliminopentan-3-yl)-2-(2-propan-2-ylphenyl)-1,3-benzoxazole-4-carboxamide (PubChem CID 143281803) has the molecular formula C25H31N3O2 and a molecular weight of 405.54 g/mol. Its IUPAC name is ethene;N-(1-methyliminopentan-3-yl)-2-(2-propan-2-ylphenyl)-1,3-benzoxazole-4-carboxamide.

Molecular Properties

Compound Nameethene;N-(1-methyliminopentan-3-yl)-2-(2-propan-2-ylphenyl)-1,3-benzoxazole-4-carboxamide
PubChem CID143281803
Molecular FormulaC25H31N3O2
Molecular Weight405.54 g/mol
Exact Mass405.24
IUPAC Nameethene;N-(1-methyliminopentan-3-yl)-2-(2-propan-2-ylphenyl)-1,3-benzoxazole-4-carboxamide
SMILESC=C.CCC(C/C=N/C)NC(=O)c1cccc2oc(-c3ccccc3C(C)C)nc12
InChIInChI=1S/C23H27N3O2.C2H4/c1-5-16(13-14-24-4)25-22(27)19-11-8-12-20-21(19)26-23(28-20)18-10-7-6-9-17(18)15(2)3;1-2/h6-12,14-16H,5,13H2,1-4H3,(H,25,27);1-2H2/b24-14+;
InChIKeyPNKJSSHUQKFHBT-SXMBIPSUSA-N
XLogP6.02
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.54
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethene;N-(1-methyliminopentan-3-yl)-2-(2-propan-2-ylphenyl)-1,3-benzoxazole-4-carboxamide?
The IUPAC name of ethene;N-(1-methyliminopentan-3-yl)-2-(2-propan-2-ylphenyl)-1,3-benzoxazole-4-carboxamide (CID 143281803) is ethene;N-(1-methyliminopentan-3-yl)-2-(2-propan-2-ylphenyl)-1,3-benzoxazole-4-carboxamide.
What is the SMILES notation for ethene;N-(1-methyliminopentan-3-yl)-2-(2-propan-2-ylphenyl)-1,3-benzoxazole-4-carboxamide?
The canonical SMILES for ethene;N-(1-methyliminopentan-3-yl)-2-(2-propan-2-ylphenyl)-1,3-benzoxazole-4-carboxamide is C=C.CCC(C/C=N/C)NC(=O)c1cccc2oc(-c3ccccc3C(C)C)nc12.
What is the InChIKey of ethene;N-(1-methyliminopentan-3-yl)-2-(2-propan-2-ylphenyl)-1,3-benzoxazole-4-carboxamide?
The InChIKey is PNKJSSHUQKFHBT-SXMBIPSUSA-N. The full InChI is InChI=1S/C23H27N3O2.C2H4/c1-5-16(13-14-24-4)25-22(27)19-11-8-12-20-21(19)26-23(28-20)18-10-7-6-9-17(18)15(2)3;1-2/h6-12,14-16H,5,13H2,1-4H3,(H,25,27);1-2H2/b24-14+;.
What are the key properties of ethene;N-(1-methyliminopentan-3-yl)-2-(2-propan-2-ylphenyl)-1,3-benzoxazole-4-carboxamide?
ethene;N-(1-methyliminopentan-3-yl)-2-(2-propan-2-ylphenyl)-1,3-benzoxazole-4-carboxamide has a molecular weight of 405.54 g/mol, XLogP of 6.02, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;N-(1-methyliminopentan-3-yl)-2-(2-propan-2-ylphenyl)-1,3-benzoxazole-4-carboxamide is sourced from PubChem (CID 143281803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).