ethyl 4-[(4-cyclohexylpiperazine-1-carbonyl)amino]benzoate

C20H29N3O3 — CID 1246768

IUPACethyl 4-[(4-cyclohexylpiperazine-1-carbonyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)N2CCN(C3CCCCC3)CC2)cc1
InChIInChI=1S/C20H29N3O3/c1-2-26-19(24)16-8-10-17(11-9-16)21-20(25)23-14-12-22(13-15-23)18-6-4-3-5-7-18/h8-11,18H,2-7,12-15H2,1H3,(H,21,25)
InChIKeyFJGBSLVJYSKINX-UHFFFAOYSA-N
MW359.47 g/mol
LogP3.35
Rot. Bonds4

About ethyl 4-[(4-cyclohexylpiperazine-1-carbonyl)amino]benzoate

ethyl 4-[(4-cyclohexylpiperazine-1-carbonyl)amino]benzoate (PubChem CID 1246768) has the molecular formula C20H29N3O3 and a molecular weight of 359.47 g/mol. Its IUPAC name is ethyl 4-[(4-cyclohexylpiperazine-1-carbonyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(4-cyclohexylpiperazine-1-carbonyl)amino]benzoate
PubChem CID1246768
Molecular FormulaC20H29N3O3
Molecular Weight359.47 g/mol
Exact Mass359.22
IUPAC Nameethyl 4-[(4-cyclohexylpiperazine-1-carbonyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)N2CCN(C3CCCCC3)CC2)cc1
InChIInChI=1S/C20H29N3O3/c1-2-26-19(24)16-8-10-17(11-9-16)21-20(25)23-14-12-22(13-15-23)18-6-4-3-5-7-18/h8-11,18H,2-7,12-15H2,1H3,(H,21,25)
InChIKeyFJGBSLVJYSKINX-UHFFFAOYSA-N
XLogP3.35
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-cyclohexylpiperazine-1-carbonyl)amino]benzoate?
The IUPAC name of ethyl 4-[(4-cyclohexylpiperazine-1-carbonyl)amino]benzoate (CID 1246768) is ethyl 4-[(4-cyclohexylpiperazine-1-carbonyl)amino]benzoate.
What is the SMILES notation for ethyl 4-[(4-cyclohexylpiperazine-1-carbonyl)amino]benzoate?
The canonical SMILES for ethyl 4-[(4-cyclohexylpiperazine-1-carbonyl)amino]benzoate is CCOC(=O)c1ccc(NC(=O)N2CCN(C3CCCCC3)CC2)cc1.
What is the InChIKey of ethyl 4-[(4-cyclohexylpiperazine-1-carbonyl)amino]benzoate?
The InChIKey is FJGBSLVJYSKINX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O3/c1-2-26-19(24)16-8-10-17(11-9-16)21-20(25)23-14-12-22(13-15-23)18-6-4-3-5-7-18/h8-11,18H,2-7,12-15H2,1H3,(H,21,25).
What are the key properties of ethyl 4-[(4-cyclohexylpiperazine-1-carbonyl)amino]benzoate?
ethyl 4-[(4-cyclohexylpiperazine-1-carbonyl)amino]benzoate has a molecular weight of 359.47 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-cyclohexylpiperazine-1-carbonyl)amino]benzoate is sourced from PubChem (CID 1246768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).