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

C22H33N5O3 — CID 111156387

IUPACethyl 1-[N'-methyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(/C(=N/C)NCC(=O)N2CCN(c3ccccc3)CC2)CC1
InChIInChI=1S/C22H33N5O3/c1-3-30-21(29)18-9-11-27(12-10-18)22(23-2)24-17-20(28)26-15-13-25(14-16-26)19-7-5-4-6-8-19/h4-8,18H,3,9-17H2,1-2H3,(H,23,24)
InChIKeyWWMBNOYDRIHVNS-UHFFFAOYSA-N
MW415.54 g/mol
LogP1.19
Rot. Bonds5

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

ethyl 1-[N'-methyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate (PubChem CID 111156387) has the molecular formula C22H33N5O3 and a molecular weight of 415.54 g/mol. Its IUPAC name is ethyl 1-[N'-methyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[N'-methyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate
PubChem CID111156387
Molecular FormulaC22H33N5O3
Molecular Weight415.54 g/mol
Exact Mass415.26
IUPAC Nameethyl 1-[N'-methyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(/C(=N/C)NCC(=O)N2CCN(c3ccccc3)CC2)CC1
InChIInChI=1S/C22H33N5O3/c1-3-30-21(29)18-9-11-27(12-10-18)22(23-2)24-17-20(28)26-15-13-25(14-16-26)19-7-5-4-6-8-19/h4-8,18H,3,9-17H2,1-2H3,(H,23,24)
InChIKeyWWMBNOYDRIHVNS-UHFFFAOYSA-N
XLogP1.19
TPSA77.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 51.19
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'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111157737
ethyl 1-[N'-methyl-N-[[4-(phenylmethoxymethyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111156645
ethyl 1-[N-[2-[benzyl(ethyl)amino]-2-oxoethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111156784
ethyl 1-[N-[[2-[(dimethylamino)methyl]phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111154829
ethyl 1-[N-ethyl-N'-[4-(4-phenylpiperazin-1-yl)butyl]carbamimidoyl]piperidine-4-carboxylate
CID 111155774
methyl 1-[N'-methyl-N-[2-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]piperidine-4-carboxylate
CID 111254715
ethyl 1-[N'-methyl-N-(2-morpholin-4-yl-2-phenylethyl)carbamimidoyl]piperidine-4-carboxylate
CID 111156197
3-(4-methoxyphenyl)-N'-methyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]pyrrolidine-1-carboximidamide
CID 111731081
ethyl 1-[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155703
ethyl 1-[N'-methyl-N-[[3-(phenylmethoxymethyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111155382
ethyl 1-[N'-methyl-N-[(3-methylphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111156585
methyl 1-[N'-methyl-N-[3-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]piperidine-4-carboxylate
CID 111252989

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N'-methyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[N'-methyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate (CID 111156387) is ethyl 1-[N'-methyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[N'-methyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[N'-methyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(/C(=N/C)NCC(=O)N2CCN(c3ccccc3)CC2)CC1.
What is the InChIKey of ethyl 1-[N'-methyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate?
The InChIKey is WWMBNOYDRIHVNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O3/c1-3-30-21(29)18-9-11-27(12-10-18)22(23-2)24-17-20(28)26-15-13-25(14-16-26)19-7-5-4-6-8-19/h4-8,18H,3,9-17H2,1-2H3,(H,23,24).
What are the key properties of ethyl 1-[N'-methyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate?
ethyl 1-[N'-methyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate has a molecular weight of 415.54 g/mol, XLogP of 1.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[N'-methyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate is sourced from PubChem (CID 111156387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).