ethyl 4-[[5-(4-phenylpiperazine-1-carbonyl)-1H-imidazole-4-carbonyl]amino]benzoate

C24H25N5O4 — CID 16746607

IUPACethyl 4-[[5-(4-phenylpiperazine-1-carbonyl)-1H-imidazole-4-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2nc[nH]c2C(=O)N2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C24H25N5O4/c1-2-33-24(32)17-8-10-18(11-9-17)27-22(30)20-21(26-16-25-20)23(31)29-14-12-28(13-15-29)19-6-4-3-5-7-19/h3-11,16H,2,12-15H2,1H3,(H,25,26)(H,27,30)
InChIKeyQHJJQDGMEUECLN-UHFFFAOYSA-N
MW447.50 g/mol
LogP2.80
Rot. Bonds6

About ethyl 4-[[5-(4-phenylpiperazine-1-carbonyl)-1H-imidazole-4-carbonyl]amino]benzoate

ethyl 4-[[5-(4-phenylpiperazine-1-carbonyl)-1H-imidazole-4-carbonyl]amino]benzoate (PubChem CID 16746607) has the molecular formula C24H25N5O4 and a molecular weight of 447.50 g/mol. Its IUPAC name is ethyl 4-[[5-(4-phenylpiperazine-1-carbonyl)-1H-imidazole-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[5-(4-phenylpiperazine-1-carbonyl)-1H-imidazole-4-carbonyl]amino]benzoate
PubChem CID16746607
Molecular FormulaC24H25N5O4
Molecular Weight447.50 g/mol
Exact Mass447.19
IUPAC Nameethyl 4-[[5-(4-phenylpiperazine-1-carbonyl)-1H-imidazole-4-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2nc[nH]c2C(=O)N2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C24H25N5O4/c1-2-33-24(32)17-8-10-18(11-9-17)27-22(30)20-21(26-16-25-20)23(31)29-14-12-28(13-15-29)19-6-4-3-5-7-19/h3-11,16H,2,12-15H2,1H3,(H,25,26)(H,27,30)
InChIKeyQHJJQDGMEUECLN-UHFFFAOYSA-N
XLogP2.80
TPSA107.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-(4-phenylpiperazine-1-carbonyl)-1H-imidazole-4-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[5-(4-phenylpiperazine-1-carbonyl)-1H-imidazole-4-carbonyl]amino]benzoate (CID 16746607) is ethyl 4-[[5-(4-phenylpiperazine-1-carbonyl)-1H-imidazole-4-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[5-(4-phenylpiperazine-1-carbonyl)-1H-imidazole-4-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[5-(4-phenylpiperazine-1-carbonyl)-1H-imidazole-4-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)c2nc[nH]c2C(=O)N2CCN(c3ccccc3)CC2)cc1.
What is the InChIKey of ethyl 4-[[5-(4-phenylpiperazine-1-carbonyl)-1H-imidazole-4-carbonyl]amino]benzoate?
The InChIKey is QHJJQDGMEUECLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O4/c1-2-33-24(32)17-8-10-18(11-9-17)27-22(30)20-21(26-16-25-20)23(31)29-14-12-28(13-15-29)19-6-4-3-5-7-19/h3-11,16H,2,12-15H2,1H3,(H,25,26)(H,27,30).
What are the key properties of ethyl 4-[[5-(4-phenylpiperazine-1-carbonyl)-1H-imidazole-4-carbonyl]amino]benzoate?
ethyl 4-[[5-(4-phenylpiperazine-1-carbonyl)-1H-imidazole-4-carbonyl]amino]benzoate has a molecular weight of 447.50 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[5-(4-phenylpiperazine-1-carbonyl)-1H-imidazole-4-carbonyl]amino]benzoate is sourced from PubChem (CID 16746607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).