tert-butyl 4-[N'-[2-[cyclopropyl(propan-2-yl)amino]ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide

C18H36IN5O2 — CID 111099187

IUPACtert-butyl 4-[N'-[2-[cyclopropyl(propan-2-yl)amino]ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
SMILESCC(C)N(CC/N=C(\N)N1CCN(C(=O)OC(C)(C)C)CC1)C1CC1.I
InChIInChI=1S/C18H35N5O2.HI/c1-14(2)23(15-6-7-15)9-8-20-16(19)21-10-12-22(13-11-21)17(24)25-18(3,4)5;/h14-15H,6-13H2,1-5H3,(H2,19,20);1H
InChIKeyVXCPQYAXZPUMIL-UHFFFAOYSA-N
MW481.42 g/mol
LogP2.34
Rot. Bonds5

About tert-butyl 4-[N'-[2-[cyclopropyl(propan-2-yl)amino]ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide

tert-butyl 4-[N'-[2-[cyclopropyl(propan-2-yl)amino]ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide (PubChem CID 111099187) has the molecular formula C18H36IN5O2 and a molecular weight of 481.42 g/mol. Its IUPAC name is tert-butyl 4-[N'-[2-[cyclopropyl(propan-2-yl)amino]ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 4-[N'-[2-[cyclopropyl(propan-2-yl)amino]ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
PubChem CID111099187
Molecular FormulaC18H36IN5O2
Molecular Weight481.42 g/mol
Exact Mass481.19
IUPAC Nametert-butyl 4-[N'-[2-[cyclopropyl(propan-2-yl)amino]ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
SMILESCC(C)N(CC/N=C(\N)N1CCN(C(=O)OC(C)(C)C)CC1)C1CC1.I
InChIInChI=1S/C18H35N5O2.HI/c1-14(2)23(15-6-7-15)9-8-20-16(19)21-10-12-22(13-11-21)17(24)25-18(3,4)5;/h14-15H,6-13H2,1-5H3,(H2,19,20);1H
InChIKeyVXCPQYAXZPUMIL-UHFFFAOYSA-N
XLogP2.34
TPSA74.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.42
LogP ≤ 52.34
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'-[2-[ethyl(propan-2-yl)amino]ethyl]carbamimidoyl]piperazine-1-carboxylate
CID 111096436
N'-[2-[cyclopropyl(propan-2-yl)amino]ethyl]piperidine-1-carboximidamide
CID 75494021
tert-butyl 4-[N'-(2-propan-2-yloxyethyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 110032681
tert-butyl 4-[N'-(2-methylsulfonylethyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111063437
tert-butyl 4-[N'-[3-(dimethylamino)-3-oxopropyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111068240
tert-butyl 4-[N'-[2-[butyl(methyl)amino]ethyl]carbamimidoyl]piperazine-1-carboxylate
CID 111802316
tert-butyl 4-[N'-(2-methylsulfonylethyl)carbamimidoyl]piperazine-1-carboxylate
CID 111063438
tert-butyl 4-[N'-[2-(tert-butylamino)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111803385
tert-butyl 4-[N'-[3-(dimethylamino)-3-oxopropyl]carbamimidoyl]piperazine-1-carboxylate
CID 111068241
tert-butyl 4-[N'-[2-(3-methylbutoxy)ethyl]carbamimidoyl]piperazine-1-carboxylate
CID 111074977
tert-butyl 4-[N'-(3-butoxypropyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111025840
tert-butyl N-[2-[[amino(thiomorpholin-4-yl)methylidene]amino]ethyl]-N-cyclopropylcarbamate;hydroiodide
CID 111097600

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[N'-[2-[cyclopropyl(propan-2-yl)amino]ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The IUPAC name of tert-butyl 4-[N'-[2-[cyclopropyl(propan-2-yl)amino]ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide (CID 111099187) is tert-butyl 4-[N'-[2-[cyclopropyl(propan-2-yl)amino]ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide.
What is the SMILES notation for tert-butyl 4-[N'-[2-[cyclopropyl(propan-2-yl)amino]ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The canonical SMILES for tert-butyl 4-[N'-[2-[cyclopropyl(propan-2-yl)amino]ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide is CC(C)N(CC/N=C(\N)N1CCN(C(=O)OC(C)(C)C)CC1)C1CC1.I.
What is the InChIKey of tert-butyl 4-[N'-[2-[cyclopropyl(propan-2-yl)amino]ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The InChIKey is VXCPQYAXZPUMIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N5O2.HI/c1-14(2)23(15-6-7-15)9-8-20-16(19)21-10-12-22(13-11-21)17(24)25-18(3,4)5;/h14-15H,6-13H2,1-5H3,(H2,19,20);1H.
What are the key properties of tert-butyl 4-[N'-[2-[cyclopropyl(propan-2-yl)amino]ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
tert-butyl 4-[N'-[2-[cyclopropyl(propan-2-yl)amino]ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide has a molecular weight of 481.42 g/mol, XLogP of 2.34, 5 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-[cyclopropyl(propan-2-yl)amino]ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111099187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).