ethyl 4-[N-ethyl-N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide

C22H34IN5O3 — CID 111162655

IUPACethyl 4-[N-ethyl-N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
SMILESCCN/C(=N\Cc1cccc(CN2CCCC2=O)c1)N1CCN(C(=O)OCC)CC1.I
InChIInChI=1S/C22H33N5O3.HI/c1-3-23-21(25-11-13-26(14-12-25)22(29)30-4-2)24-16-18-7-5-8-19(15-18)17-27-10-6-9-20(27)28;/h5,7-8,15H,3-4,6,9-14,16-17H2,1-2H3,(H,23,24);1H
InChIKeyWHACIQBDWKJYPY-UHFFFAOYSA-N
MW543.45 g/mol
LogP2.67
Rot. Bonds6

About ethyl 4-[N-ethyl-N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide

ethyl 4-[N-ethyl-N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide (PubChem CID 111162655) has the molecular formula C22H34IN5O3 and a molecular weight of 543.45 g/mol. Its IUPAC name is ethyl 4-[N-ethyl-N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 4-[N-ethyl-N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
PubChem CID111162655
Molecular FormulaC22H34IN5O3
Molecular Weight543.45 g/mol
Exact Mass543.17
IUPAC Nameethyl 4-[N-ethyl-N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
SMILESCCN/C(=N\Cc1cccc(CN2CCCC2=O)c1)N1CCN(C(=O)OCC)CC1.I
InChIInChI=1S/C22H33N5O3.HI/c1-3-23-21(25-11-13-26(14-12-25)22(29)30-4-2)24-16-18-7-5-8-19(15-18)17-27-10-6-9-20(27)28;/h5,7-8,15H,3-4,6,9-14,16-17H2,1-2H3,(H,23,24);1H
InChIKeyWHACIQBDWKJYPY-UHFFFAOYSA-N
XLogP2.67
TPSA77.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.45
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 4-[N-ethyl-N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide with MolForge

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Related Compounds

4-ethoxy-N-ethyl-N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111959798
N-ethyl-4-methyl-N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111210904
2-[4-[N-ethyl-N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 111366661
methyl 1-[N-ethyl-N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111253443
1,3-diethyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 110915316
ethyl 4-[N'-[[3-[(dimethylamino)methyl]phenyl]methyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate
CID 111163254
ethyl 4-[N-ethyl-N'-[[3-(imidazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111163901
ethyl 4-[N'-[(3-carbamoylphenyl)methyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate
CID 111162722
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]pyrrolidine-1-carboximidamide
CID 111746719
N-ethyl-N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide
CID 119159958
ethyl 4-[N'-[[3-(cyclobutanecarbonylamino)phenyl]methyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate
CID 111163873
1-ethyl-3-[(4-methylphenyl)methyl]-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111244374

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[N-ethyl-N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The IUPAC name of ethyl 4-[N-ethyl-N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide (CID 111162655) is ethyl 4-[N-ethyl-N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 4-[N-ethyl-N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The canonical SMILES for ethyl 4-[N-ethyl-N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide is CCN/C(=N\Cc1cccc(CN2CCCC2=O)c1)N1CCN(C(=O)OCC)CC1.I.
What is the InChIKey of ethyl 4-[N-ethyl-N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The InChIKey is WHACIQBDWKJYPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O3.HI/c1-3-23-21(25-11-13-26(14-12-25)22(29)30-4-2)24-16-18-7-5-8-19(15-18)17-27-10-6-9-20(27)28;/h5,7-8,15H,3-4,6,9-14,16-17H2,1-2H3,(H,23,24);1H.
What are the key properties of ethyl 4-[N-ethyl-N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
ethyl 4-[N-ethyl-N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide has a molecular weight of 543.45 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[N-ethyl-N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111162655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).