Ethyl 3-[(4-tert-butylbenzoyl)amino]-4-imidazol-1-ylbenzoate

C23H25N3O3 — CID 5055844

IUPACethyl 3-[(4-tert-butylbenzoyl)amino]-4-imidazol-1-ylbenzoate
SMILESCCOC(=O)C1=CC(=C(C=C1)N2C=CN=C2)NC(=O)C3=CC=C(C=C3)C(C)(C)C
InChIInChI=1S/C23H25N3O3/c1-5-29-22(28)17-8-11-20(26-13-12-24-15-26)19(14-17)25-21(27)16-6-9-18(10-7-16)23(2,3)4/h6-15H,5H2,1-4H3,(H,25,27)
InChIKeyVXACMYPBIPNFCE-UHFFFAOYSA-N
MW391.50 g/mol
LogP4.40
Rot. Bonds7

About Ethyl 3-[(4-tert-butylbenzoyl)amino]-4-imidazol-1-ylbenzoate

Ethyl 3-[(4-tert-butylbenzoyl)amino]-4-imidazol-1-ylbenzoate (PubChem CID 5055844) has the molecular formula C23H25N3O3 and a molecular weight of 391.50 g/mol. Its IUPAC name is ethyl 3-[(4-tert-butylbenzoyl)amino]-4-imidazol-1-ylbenzoate.

Molecular Properties

Compound NameEthyl 3-[(4-tert-butylbenzoyl)amino]-4-imidazol-1-ylbenzoate
PubChem CID5055844
Molecular FormulaC23H25N3O3
Molecular Weight391.50 g/mol
Exact Mass391.19
IUPAC Nameethyl 3-[(4-tert-butylbenzoyl)amino]-4-imidazol-1-ylbenzoate
SMILESCCOC(=O)C1=CC(=C(C=C1)N2C=CN=C2)NC(=O)C3=CC=C(C=C3)C(C)(C)C
InChIInChI=1S/C23H25N3O3/c1-5-29-22(28)17-8-11-20(26-13-12-24-15-26)19(14-17)25-21(27)16-6-9-18(10-7-16)23(2,3)4/h6-15H,5H2,1-4H3,(H,25,27)
InChIKeyVXACMYPBIPNFCE-UHFFFAOYSA-N
XLogP4.40
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity566

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of Ethyl 3-[(4-tert-butylbenzoyl)amino]-4-imidazol-1-ylbenzoate?
The IUPAC name of Ethyl 3-[(4-tert-butylbenzoyl)amino]-4-imidazol-1-ylbenzoate (CID 5055844) is ethyl 3-[(4-tert-butylbenzoyl)amino]-4-imidazol-1-ylbenzoate.
What is the SMILES notation for Ethyl 3-[(4-tert-butylbenzoyl)amino]-4-imidazol-1-ylbenzoate?
The canonical SMILES for Ethyl 3-[(4-tert-butylbenzoyl)amino]-4-imidazol-1-ylbenzoate is CCOC(=O)C1=CC(=C(C=C1)N2C=CN=C2)NC(=O)C3=CC=C(C=C3)C(C)(C)C.
What is the InChIKey of Ethyl 3-[(4-tert-butylbenzoyl)amino]-4-imidazol-1-ylbenzoate?
The InChIKey is VXACMYPBIPNFCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3/c1-5-29-22(28)17-8-11-20(26-13-12-24-15-26)19(14-17)25-21(27)16-6-9-18(10-7-16)23(2,3)4/h6-15H,5H2,1-4H3,(H,25,27).
What are the key properties of Ethyl 3-[(4-tert-butylbenzoyl)amino]-4-imidazol-1-ylbenzoate?
Ethyl 3-[(4-tert-butylbenzoyl)amino]-4-imidazol-1-ylbenzoate has a molecular weight of 391.50 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Ethyl 3-[(4-tert-butylbenzoyl)amino]-4-imidazol-1-ylbenzoate is sourced from PubChem (CID 5055844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).