tert-butyl 4-[N'-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide

C22H36IN5O2 — CID 111029795

IUPACtert-butyl 4-[N'-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide
SMILESCC(C)(C)OC(=O)N1CCN(/C(N)=N/CC(c2ccccc2)N2CCCC2)CC1.I
InChIInChI=1S/C22H35N5O2.HI/c1-22(2,3)29-21(28)27-15-13-26(14-16-27)20(23)24-17-19(25-11-7-8-12-25)18-9-5-4-6-10-18;/h4-6,9-10,19H,7-8,11-17H2,1-3H3,(H2,23,24);1H
InChIKeyBGPIYURRMUOSSD-UHFFFAOYSA-N
MW529.47 g/mol
LogP3.31
Rot. Bonds4

About tert-butyl 4-[N'-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide

tert-butyl 4-[N'-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide (PubChem CID 111029795) has the molecular formula C22H36IN5O2 and a molecular weight of 529.47 g/mol. Its IUPAC name is tert-butyl 4-[N'-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 4-[N'-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide
PubChem CID111029795
Molecular FormulaC22H36IN5O2
Molecular Weight529.47 g/mol
Exact Mass529.19
IUPAC Nametert-butyl 4-[N'-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide
SMILESCC(C)(C)OC(=O)N1CCN(/C(N)=N/CC(c2ccccc2)N2CCCC2)CC1.I
InChIInChI=1S/C22H35N5O2.HI/c1-22(2,3)29-21(28)27-15-13-26(14-16-27)20(23)24-17-19(25-11-7-8-12-25)18-9-5-4-6-10-18;/h4-6,9-10,19H,7-8,11-17H2,1-3H3,(H2,23,24);1H
InChIKeyBGPIYURRMUOSSD-UHFFFAOYSA-N
XLogP3.31
TPSA74.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.47
LogP ≤ 53.31
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-[(1R)-2-amino-1-phenylethyl]piperazine-1-carboxylate
CID 51623312
tert-butyl 4-[N'-(2-pyrrolidin-1-ylbutyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111055140
tert-butyl 4-[N'-[2-(2-chlorophenyl)-2-hydroxyethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111801073
tert-butyl 4-(3-hydroxy-1-phenylpropyl)piperazine-1-carboxylate
CID 142661174
tert-butyl 4-[N'-[2-(dimethylamino)-2-thiophen-2-ylethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111028205
2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 110884525
tert-butyl 4-[N'-(3-phenylpropyl)carbamimidoyl]piperazine-1-carboxylate
CID 111024926
tert-butyl 4-[N'-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]piperazine-1-carboxylate
CID 111820088
N'-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]piperidine-1-carboximidamide;hydroiodide
CID 111027743
tert-butyl 4-[2-(dipropylamino)-1-phenylethyl]piperazine-1-carboxylate
CID 58786483
1-tert-butyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 111029760
tert-butyl 4-[N'-[(2-methoxyphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111025233

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[N'-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The IUPAC name of tert-butyl 4-[N'-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide (CID 111029795) is tert-butyl 4-[N'-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide.
What is the SMILES notation for tert-butyl 4-[N'-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The canonical SMILES for tert-butyl 4-[N'-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide is CC(C)(C)OC(=O)N1CCN(/C(N)=N/CC(c2ccccc2)N2CCCC2)CC1.I.
What is the InChIKey of tert-butyl 4-[N'-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The InChIKey is BGPIYURRMUOSSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O2.HI/c1-22(2,3)29-21(28)27-15-13-26(14-16-27)20(23)24-17-19(25-11-7-8-12-25)18-9-5-4-6-10-18;/h4-6,9-10,19H,7-8,11-17H2,1-3H3,(H2,23,24);1H.
What are the key properties of tert-butyl 4-[N'-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
tert-butyl 4-[N'-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide has a molecular weight of 529.47 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[N'-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111029795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).