ethyl 1-[N-ethyl-N'-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]carbamimidoyl]piperidine-3-carboxylate

C23H35N5O3 — CID 110993795

IUPACethyl 1-[N-ethyl-N'-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]carbamimidoyl]piperidine-3-carboxylate
SMILESCCN/C(=N\CC(=O)N1CCN(c2ccccc2)CC1)N1CCCC(C(=O)OCC)C1
InChIInChI=1S/C23H35N5O3/c1-3-24-23(28-12-8-9-19(18-28)22(30)31-4-2)25-17-21(29)27-15-13-26(14-16-27)20-10-6-5-7-11-20/h5-7,10-11,19H,3-4,8-9,12-18H2,1-2H3,(H,24,25)
InChIKeyGNYQZGXKHGRAGT-UHFFFAOYSA-N
MW429.57 g/mol
LogP1.58
Rot. Bonds6

About ethyl 1-[N-ethyl-N'-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]carbamimidoyl]piperidine-3-carboxylate

ethyl 1-[N-ethyl-N'-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]carbamimidoyl]piperidine-3-carboxylate (PubChem CID 110993795) has the molecular formula C23H35N5O3 and a molecular weight of 429.57 g/mol. Its IUPAC name is ethyl 1-[N-ethyl-N'-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]carbamimidoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[N-ethyl-N'-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]carbamimidoyl]piperidine-3-carboxylate
PubChem CID110993795
Molecular FormulaC23H35N5O3
Molecular Weight429.57 g/mol
Exact Mass429.27
IUPAC Nameethyl 1-[N-ethyl-N'-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]carbamimidoyl]piperidine-3-carboxylate
SMILESCCN/C(=N\CC(=O)N1CCN(c2ccccc2)CC1)N1CCCC(C(=O)OCC)C1
InChIInChI=1S/C23H35N5O3/c1-3-24-23(28-12-8-9-19(18-28)22(30)31-4-2)25-17-21(29)27-15-13-26(14-16-27)20-10-6-5-7-11-20/h5-7,10-11,19H,3-4,8-9,12-18H2,1-2H3,(H,24,25)
InChIKeyGNYQZGXKHGRAGT-UHFFFAOYSA-N
XLogP1.58
TPSA77.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.57
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-[N'-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994482
ethyl 1-[N-ethyl-N'-(2-phenoxyethyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994302
ethyl 1-[N'-(2-benzamidoethyl)-N-ethylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993628
N-ethyl-N'-(3-oxo-3-pyrrolidin-1-ylpropyl)-4-phenylpiperazine-1-carboximidamide
CID 110961443
ethyl 1-[N'-[3-(benzenesulfonyl)propyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate
CID 110993515
ethyl 1-[N-ethyl-N'-[2-oxo-2-(propylamino)ethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994574
ethyl 1-[N'-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-ethylcarbamimidoyl]piperidine-3-carboxylate
CID 110994955
ethyl 1-[N'-(cyclopropylmethyl)-N-ethylcarbamimidoyl]piperidine-3-carboxylate
CID 110994935
ethyl 1-[N-ethyl-N'-[2-(3-fluoroanilino)-2-oxoethyl]carbamimidoyl]piperidine-3-carboxylate
CID 110993807
ethyl 1-[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]piperidine-3-carboxylate
CID 110994031
N-ethyl-N'-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111206908
ethyl 1-[N-ethyl-N'-[4-(4-phenylpiperazin-1-yl)butyl]carbamimidoyl]piperidine-4-carboxylate
CID 111155774

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N-ethyl-N'-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]carbamimidoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[N-ethyl-N'-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]carbamimidoyl]piperidine-3-carboxylate (CID 110993795) is ethyl 1-[N-ethyl-N'-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]carbamimidoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[N-ethyl-N'-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]carbamimidoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[N-ethyl-N'-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]carbamimidoyl]piperidine-3-carboxylate is CCN/C(=N\CC(=O)N1CCN(c2ccccc2)CC1)N1CCCC(C(=O)OCC)C1.
What is the InChIKey of ethyl 1-[N-ethyl-N'-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]carbamimidoyl]piperidine-3-carboxylate?
The InChIKey is GNYQZGXKHGRAGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O3/c1-3-24-23(28-12-8-9-19(18-28)22(30)31-4-2)25-17-21(29)27-15-13-26(14-16-27)20-10-6-5-7-11-20/h5-7,10-11,19H,3-4,8-9,12-18H2,1-2H3,(H,24,25).
What are the key properties of ethyl 1-[N-ethyl-N'-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]carbamimidoyl]piperidine-3-carboxylate?
ethyl 1-[N-ethyl-N'-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]carbamimidoyl]piperidine-3-carboxylate has a molecular weight of 429.57 g/mol, XLogP of 1.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[N-ethyl-N'-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]carbamimidoyl]piperidine-3-carboxylate is sourced from PubChem (CID 110993795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).