ethyl 4-[N'-[[3-(cyclobutanecarbonylamino)phenyl]methyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate

C22H33N5O3 — CID 111163873

IUPACethyl 4-[N'-[[3-(cyclobutanecarbonylamino)phenyl]methyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate
SMILESCCN/C(=N\Cc1cccc(NC(=O)C2CCC2)c1)N1CCN(C(=O)OCC)CC1
InChIInChI=1S/C22H33N5O3/c1-3-23-21(26-11-13-27(14-12-26)22(29)30-4-2)24-16-17-7-5-10-19(15-17)25-20(28)18-8-6-9-18/h5,7,10,15,18H,3-4,6,8-9,11-14,16H2,1-2H3,(H,23,24)(H,25,28)
InChIKeyLYUNTOCHHCGYDL-UHFFFAOYSA-N
MW415.54 g/mol
LogP2.66
Rot. Bonds6

About ethyl 4-[N'-[[3-(cyclobutanecarbonylamino)phenyl]methyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate

ethyl 4-[N'-[[3-(cyclobutanecarbonylamino)phenyl]methyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate (PubChem CID 111163873) has the molecular formula C22H33N5O3 and a molecular weight of 415.54 g/mol. Its IUPAC name is ethyl 4-[N'-[[3-(cyclobutanecarbonylamino)phenyl]methyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[N'-[[3-(cyclobutanecarbonylamino)phenyl]methyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate
PubChem CID111163873
Molecular FormulaC22H33N5O3
Molecular Weight415.54 g/mol
Exact Mass415.26
IUPAC Nameethyl 4-[N'-[[3-(cyclobutanecarbonylamino)phenyl]methyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate
SMILESCCN/C(=N\Cc1cccc(NC(=O)C2CCC2)c1)N1CCN(C(=O)OCC)CC1
InChIInChI=1S/C22H33N5O3/c1-3-23-21(26-11-13-27(14-12-26)22(29)30-4-2)24-16-17-7-5-10-19(15-17)25-20(28)18-8-6-9-18/h5,7,10,15,18H,3-4,6,8-9,11-14,16H2,1-2H3,(H,23,24)(H,25,28)
InChIKeyLYUNTOCHHCGYDL-UHFFFAOYSA-N
XLogP2.66
TPSA86.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N-[3-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide
CID 110963978
N-[3-[[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 111739513
ethyl 4-[[N'-[[3-(cyclopentanecarbonylamino)phenyl]methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328483
ethyl 4-[N-ethyl-N'-[[3-(2-methylbutanoylamino)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111163549
ethyl 4-[N-[[3-(cyclohexanecarbonylamino)phenyl]methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate
CID 111162838
ethyl 4-[N'-[(3-carbamoylphenyl)methyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate
CID 111162722
ethyl 1-[N-ethyl-N'-[[3-(pyrrolidine-1-carbonylamino)phenyl]methyl]carbamimidoyl]piperidine-3-carboxylate
CID 110995161
tert-butyl N-[1-[N'-[[3-(cyclobutanecarbonylamino)phenyl]methyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730183
N-[3-[[[ethylamino-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]methylidene]amino]methyl]phenyl]cyclohexanecarboxamide
CID 111746241
N-[3-[[[ethylamino-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]methylidene]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide
CID 111747770
ethyl 4-[N'-[[3-[(dimethylamino)methyl]phenyl]methyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate
CID 111163254
ethyl 4-[N-ethyl-N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111162655

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[N'-[[3-(cyclobutanecarbonylamino)phenyl]methyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[N'-[[3-(cyclobutanecarbonylamino)phenyl]methyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate (CID 111163873) is ethyl 4-[N'-[[3-(cyclobutanecarbonylamino)phenyl]methyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[N'-[[3-(cyclobutanecarbonylamino)phenyl]methyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[N'-[[3-(cyclobutanecarbonylamino)phenyl]methyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate is CCN/C(=N\Cc1cccc(NC(=O)C2CCC2)c1)N1CCN(C(=O)OCC)CC1.
What is the InChIKey of ethyl 4-[N'-[[3-(cyclobutanecarbonylamino)phenyl]methyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate?
The InChIKey is LYUNTOCHHCGYDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O3/c1-3-23-21(26-11-13-27(14-12-26)22(29)30-4-2)24-16-17-7-5-10-19(15-17)25-20(28)18-8-6-9-18/h5,7,10,15,18H,3-4,6,8-9,11-14,16H2,1-2H3,(H,23,24)(H,25,28).
What are the key properties of ethyl 4-[N'-[[3-(cyclobutanecarbonylamino)phenyl]methyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate?
ethyl 4-[N'-[[3-(cyclobutanecarbonylamino)phenyl]methyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate has a molecular weight of 415.54 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[N'-[[3-(cyclobutanecarbonylamino)phenyl]methyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate is sourced from PubChem (CID 111163873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).