N-[(E)-1,3-benzoxazol-7-ylmethylideneamino]-2-(4-tert-butylphenyl)-2-methylcyclopropane-1-carboxamide

C23H25N3O2 — CID 46186510

IUPACN-[(E)-1,3-benzoxazol-7-ylmethylideneamino]-2-(4-tert-butylphenyl)-2-methylcyclopropane-1-carboxamide
SMILESCC(C)(C)c1ccc(C2(C)CC2C(=O)N/N=C/c2cccc3ncoc23)cc1
InChIInChI=1S/C23H25N3O2/c1-22(2,3)16-8-10-17(11-9-16)23(4)12-18(23)21(27)26-25-13-15-6-5-7-19-20(15)28-14-24-19/h5-11,13-14,18H,12H2,1-4H3,(H,26,27)/b25-13+
InChIKeyUMYPZFKHORLJQA-DHRITJCHSA-N
MW375.47 g/mol
LogP4.55
Rot. Bonds4

About N-[(E)-1,3-benzoxazol-7-ylmethylideneamino]-2-(4-tert-butylphenyl)-2-methylcyclopropane-1-carboxamide

N-[(E)-1,3-benzoxazol-7-ylmethylideneamino]-2-(4-tert-butylphenyl)-2-methylcyclopropane-1-carboxamide (PubChem CID 46186510) has the molecular formula C23H25N3O2 and a molecular weight of 375.47 g/mol. Its IUPAC name is N-[(E)-1,3-benzoxazol-7-ylmethylideneamino]-2-(4-tert-butylphenyl)-2-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[(E)-1,3-benzoxazol-7-ylmethylideneamino]-2-(4-tert-butylphenyl)-2-methylcyclopropane-1-carboxamide
PubChem CID46186510
Molecular FormulaC23H25N3O2
Molecular Weight375.47 g/mol
Exact Mass375.19
IUPAC NameN-[(E)-1,3-benzoxazol-7-ylmethylideneamino]-2-(4-tert-butylphenyl)-2-methylcyclopropane-1-carboxamide
SMILESCC(C)(C)c1ccc(C2(C)CC2C(=O)N/N=C/c2cccc3ncoc23)cc1
InChIInChI=1S/C23H25N3O2/c1-22(2,3)16-8-10-17(11-9-16)23(4)12-18(23)21(27)26-25-13-15-6-5-7-19-20(15)28-14-24-19/h5-11,13-14,18H,12H2,1-4H3,(H,26,27)/b25-13+
InChIKeyUMYPZFKHORLJQA-DHRITJCHSA-N
XLogP4.55
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-1,3-benzoxazol-7-ylmethylideneamino]-2-(4-tert-butylphenyl)-2-methylcyclopropane-1-carboxamide?
The IUPAC name of N-[(E)-1,3-benzoxazol-7-ylmethylideneamino]-2-(4-tert-butylphenyl)-2-methylcyclopropane-1-carboxamide (CID 46186510) is N-[(E)-1,3-benzoxazol-7-ylmethylideneamino]-2-(4-tert-butylphenyl)-2-methylcyclopropane-1-carboxamide.
What is the SMILES notation for N-[(E)-1,3-benzoxazol-7-ylmethylideneamino]-2-(4-tert-butylphenyl)-2-methylcyclopropane-1-carboxamide?
The canonical SMILES for N-[(E)-1,3-benzoxazol-7-ylmethylideneamino]-2-(4-tert-butylphenyl)-2-methylcyclopropane-1-carboxamide is CC(C)(C)c1ccc(C2(C)CC2C(=O)N/N=C/c2cccc3ncoc23)cc1.
What is the InChIKey of N-[(E)-1,3-benzoxazol-7-ylmethylideneamino]-2-(4-tert-butylphenyl)-2-methylcyclopropane-1-carboxamide?
The InChIKey is UMYPZFKHORLJQA-DHRITJCHSA-N. The full InChI is InChI=1S/C23H25N3O2/c1-22(2,3)16-8-10-17(11-9-16)23(4)12-18(23)21(27)26-25-13-15-6-5-7-19-20(15)28-14-24-19/h5-11,13-14,18H,12H2,1-4H3,(H,26,27)/b25-13+.
What are the key properties of N-[(E)-1,3-benzoxazol-7-ylmethylideneamino]-2-(4-tert-butylphenyl)-2-methylcyclopropane-1-carboxamide?
N-[(E)-1,3-benzoxazol-7-ylmethylideneamino]-2-(4-tert-butylphenyl)-2-methylcyclopropane-1-carboxamide has a molecular weight of 375.47 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1,3-benzoxazol-7-ylmethylideneamino]-2-(4-tert-butylphenyl)-2-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 46186510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).