tert-butyl N-[2-[[N-ethyl-N'-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]carbamimidoyl]amino]ethyl]carbamate

C22H36N6O3 — CID 111883727

IUPACtert-butyl N-[2-[[N-ethyl-N'-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]carbamimidoyl]amino]ethyl]carbamate
SMILESCCN/C(=N\CC(=O)N1CCN(c2ccccc2)CC1)NCCNC(=O)OC(C)(C)C
InChIInChI=1S/C22H36N6O3/c1-5-23-20(24-11-12-25-21(30)31-22(2,3)4)26-17-19(29)28-15-13-27(14-16-28)18-9-7-6-8-10-18/h6-10H,5,11-17H2,1-4H3,(H,25,30)(H2,23,24,26)
InChIKeyPCJFOSNMIXOHQT-UHFFFAOYSA-N
MW432.57 g/mol
LogP1.41
Rot. Bonds7

About tert-butyl N-[2-[[N-ethyl-N'-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]carbamimidoyl]amino]ethyl]carbamate

tert-butyl N-[2-[[N-ethyl-N'-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]carbamimidoyl]amino]ethyl]carbamate (PubChem CID 111883727) has the molecular formula C22H36N6O3 and a molecular weight of 432.57 g/mol. Its IUPAC name is tert-butyl N-[2-[[N-ethyl-N'-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]carbamimidoyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[N-ethyl-N'-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]carbamimidoyl]amino]ethyl]carbamate
PubChem CID111883727
Molecular FormulaC22H36N6O3
Molecular Weight432.57 g/mol
Exact Mass432.28
IUPAC Nametert-butyl N-[2-[[N-ethyl-N'-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]carbamimidoyl]amino]ethyl]carbamate
SMILESCCN/C(=N\CC(=O)N1CCN(c2ccccc2)CC1)NCCNC(=O)OC(C)(C)C
InChIInChI=1S/C22H36N6O3/c1-5-23-20(24-11-12-25-21(30)31-22(2,3)4)26-17-19(29)28-15-13-27(14-16-28)18-9-7-6-8-10-18/h6-10H,5,11-17H2,1-4H3,(H,25,30)(H2,23,24,26)
InChIKeyPCJFOSNMIXOHQT-UHFFFAOYSA-N
XLogP1.41
TPSA98.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,3-diethyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine
CID 110917320
tert-butyl N-[2-[[N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]ethyl]carbamate
CID 111884531
1-ethyl-3-(3-methoxypropyl)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 110974660
tert-butyl N-[2-[[N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate
CID 111885633
1-(4-ethoxybutyl)-3-ethyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine
CID 111945463
1-(4-ethoxybutyl)-3-ethyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111945462
1-(3-butoxypropyl)-3-ethyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111240020
1-ethyl-3-(2-methylpropyl)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111178687
1-ethyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-prop-2-enylguanidine
CID 110981133
tert-butyl N-[2-[[N-methyl-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]ethyl]carbamate
CID 110962149
tert-butyl N-[3-[[N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate
CID 111887607
1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111651125

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[N-ethyl-N'-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]carbamimidoyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[N-ethyl-N'-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]carbamimidoyl]amino]ethyl]carbamate (CID 111883727) is tert-butyl N-[2-[[N-ethyl-N'-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]carbamimidoyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[N-ethyl-N'-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]carbamimidoyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[N-ethyl-N'-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]carbamimidoyl]amino]ethyl]carbamate is CCN/C(=N\CC(=O)N1CCN(c2ccccc2)CC1)NCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[[N-ethyl-N'-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]carbamimidoyl]amino]ethyl]carbamate?
The InChIKey is PCJFOSNMIXOHQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N6O3/c1-5-23-20(24-11-12-25-21(30)31-22(2,3)4)26-17-19(29)28-15-13-27(14-16-28)18-9-7-6-8-10-18/h6-10H,5,11-17H2,1-4H3,(H,25,30)(H2,23,24,26).
What are the key properties of tert-butyl N-[2-[[N-ethyl-N'-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]carbamimidoyl]amino]ethyl]carbamate?
tert-butyl N-[2-[[N-ethyl-N'-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]carbamimidoyl]amino]ethyl]carbamate has a molecular weight of 432.57 g/mol, XLogP of 1.41, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[N-ethyl-N'-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]carbamimidoyl]amino]ethyl]carbamate is sourced from PubChem (CID 111883727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).