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

C21H32IN5O3 — CID 111036551

IUPACtert-butyl 4-[N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
SMILESCC(C)(C)OC(=O)N1CCN(/C(N)=N/Cc2ccc(N3CCCC3=O)cc2)CC1.I
InChIInChI=1S/C21H31N5O3.HI/c1-21(2,3)29-20(28)25-13-11-24(12-14-25)19(22)23-15-16-6-8-17(9-7-16)26-10-4-5-18(26)27;/h6-9H,4-5,10-15H2,1-3H3,(H2,22,23);1H
InChIKeyASDPAXDQUXCZAZ-UHFFFAOYSA-N
MW529.42 g/mol
LogP2.80
Rot. Bonds3

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

tert-butyl 4-[N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide (PubChem CID 111036551) has the molecular formula C21H32IN5O3 and a molecular weight of 529.42 g/mol. Its IUPAC name is tert-butyl 4-[N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 4-[N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
PubChem CID111036551
Molecular FormulaC21H32IN5O3
Molecular Weight529.42 g/mol
Exact Mass529.15
IUPAC Nametert-butyl 4-[N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
SMILESCC(C)(C)OC(=O)N1CCN(/C(N)=N/Cc2ccc(N3CCCC3=O)cc2)CC1.I
InChIInChI=1S/C21H31N5O3.HI/c1-21(2,3)29-20(28)25-13-11-24(12-14-25)19(22)23-15-16-6-8-17(9-7-16)26-10-4-5-18(26)27;/h6-9H,4-5,10-15H2,1-3H3,(H2,22,23);1H
InChIKeyASDPAXDQUXCZAZ-UHFFFAOYSA-N
XLogP2.80
TPSA91.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.42
LogP ≤ 52.80
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'}

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Related Compounds

tert-butyl 4-[N'-[(4-hydroxyphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111042055
4-(4-fluorophenyl)-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111036569
tert-butyl 4-[N'-[(4-methylsulfonylphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111045093
N'-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 111080490
2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 110893074
tert-butyl 4-[N'-[(4-nitrophenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111064866
tert-butyl 4-[N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111038542
2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-1-propan-2-ylguanidine;hydroiodide
CID 111036513
tert-butyl 4-[N'-[[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 110004933
tert-butyl 4-[N'-[[4-(2-methylpropanoylamino)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111040483
tert-butyl 4-[N'-[[4-(imidazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111064115
tert-butyl 4-[N'-[(3-chlorophenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111024238

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The IUPAC name of tert-butyl 4-[N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide (CID 111036551) is tert-butyl 4-[N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide.
What is the SMILES notation for tert-butyl 4-[N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The canonical SMILES for tert-butyl 4-[N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide is CC(C)(C)OC(=O)N1CCN(/C(N)=N/Cc2ccc(N3CCCC3=O)cc2)CC1.I.
What is the InChIKey of tert-butyl 4-[N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The InChIKey is ASDPAXDQUXCZAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O3.HI/c1-21(2,3)29-20(28)25-13-11-24(12-14-25)19(22)23-15-16-6-8-17(9-7-16)26-10-4-5-18(26)27;/h6-9H,4-5,10-15H2,1-3H3,(H2,22,23);1H.
What are the key properties of tert-butyl 4-[N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
tert-butyl 4-[N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide has a molecular weight of 529.42 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111036551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).