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

C19H29N3O3 — CID 17185017

IUPACethyl 4-[(4-pentylpiperazine-1-carbonyl)amino]benzoate
SMILESCCCCCN1CCN(C(=O)Nc2ccc(C(=O)OCC)cc2)CC1
InChIInChI=1S/C19H29N3O3/c1-3-5-6-11-21-12-14-22(15-13-21)19(24)20-17-9-7-16(8-10-17)18(23)25-4-2/h7-10H,3-6,11-15H2,1-2H3,(H,20,24)
InChIKeyJMZPTNNASFYMJU-UHFFFAOYSA-N
MW347.46 g/mol
LogP3.20
Rot. Bonds7

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

ethyl 4-[(4-pentylpiperazine-1-carbonyl)amino]benzoate (PubChem CID 17185017) has the molecular formula C19H29N3O3 and a molecular weight of 347.46 g/mol. Its IUPAC name is ethyl 4-[(4-pentylpiperazine-1-carbonyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(4-pentylpiperazine-1-carbonyl)amino]benzoate
PubChem CID17185017
Molecular FormulaC19H29N3O3
Molecular Weight347.46 g/mol
Exact Mass347.22
IUPAC Nameethyl 4-[(4-pentylpiperazine-1-carbonyl)amino]benzoate
SMILESCCCCCN1CCN(C(=O)Nc2ccc(C(=O)OCC)cc2)CC1
InChIInChI=1S/C19H29N3O3/c1-3-5-6-11-21-12-14-22(15-13-21)19(24)20-17-9-7-16(8-10-17)18(23)25-4-2/h7-10H,3-6,11-15H2,1-2H3,(H,20,24)
InChIKeyJMZPTNNASFYMJU-UHFFFAOYSA-N
XLogP3.20
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-methylphenyl)-4-pentylpiperazine-1-carboxamide
CID 17184975
tert-butyl 4-[[4-(4-ethoxy-4-oxobutyl)piperazine-1-carbonyl]amino]benzoate
CID 174426041
ethyl 4-[3-(4-ethoxycarbonylanilino)-3-oxopropyl]piperazine-1-carboxylate
CID 109029191
ethyl 4-[[4-[2-(N-methylanilino)-2-oxoethyl]piperazine-1-carbonyl]amino]benzoate
CID 3797605
tert-butyl 4-[(4-ethoxycarbonylphenyl)carbamoyl]piperazine-1-carboxylate
CID 46743132
N-(4-cyanophenyl)-4-pentylpiperazine-1-carboxamide
CID 113110843
ethyl 4-[3-(4-propylpiperazin-1-yl)propylcarbamothioylamino]benzoate
CID 5079820
ethyl 4-[4-[(4-fluorophenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113112811
butyl 4-(thiomorpholine-4-carbonylamino)benzoate
CID 3408744
ethyl 4-[[4-(2-chlorophenyl)piperazine-1-carbonyl]amino]benzoate
CID 1245050
4-butyl-N-(4-pyrrolidin-1-ylphenyl)piperazine-1-carboxamide
CID 113103823
ethyl 4-[3-(4-methylpiperazin-1-yl)propanoylamino]benzoate
CID 109017437

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-pentylpiperazine-1-carbonyl)amino]benzoate?
The IUPAC name of ethyl 4-[(4-pentylpiperazine-1-carbonyl)amino]benzoate (CID 17185017) is ethyl 4-[(4-pentylpiperazine-1-carbonyl)amino]benzoate.
What is the SMILES notation for ethyl 4-[(4-pentylpiperazine-1-carbonyl)amino]benzoate?
The canonical SMILES for ethyl 4-[(4-pentylpiperazine-1-carbonyl)amino]benzoate is CCCCCN1CCN(C(=O)Nc2ccc(C(=O)OCC)cc2)CC1.
What is the InChIKey of ethyl 4-[(4-pentylpiperazine-1-carbonyl)amino]benzoate?
The InChIKey is JMZPTNNASFYMJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O3/c1-3-5-6-11-21-12-14-22(15-13-21)19(24)20-17-9-7-16(8-10-17)18(23)25-4-2/h7-10H,3-6,11-15H2,1-2H3,(H,20,24).
What are the key properties of ethyl 4-[(4-pentylpiperazine-1-carbonyl)amino]benzoate?
ethyl 4-[(4-pentylpiperazine-1-carbonyl)amino]benzoate has a molecular weight of 347.46 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-pentylpiperazine-1-carbonyl)amino]benzoate is sourced from PubChem (CID 17185017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).