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

C18H36IN5O2 — CID 111055140

IUPACtert-butyl 4-[N'-(2-pyrrolidin-1-ylbutyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide
SMILESCCC(C/N=C(\N)N1CCN(C(=O)OC(C)(C)C)CC1)N1CCCC1.I
InChIInChI=1S/C18H35N5O2.HI/c1-5-15(21-8-6-7-9-21)14-20-16(19)22-10-12-23(13-11-22)17(24)25-18(2,3)4;/h15H,5-14H2,1-4H3,(H2,19,20);1H
InChIKeyYYJQKOQVVAQHTL-UHFFFAOYSA-N
MW481.42 g/mol
LogP2.35
Rot. Bonds4

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

tert-butyl 4-[N'-(2-pyrrolidin-1-ylbutyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide (PubChem CID 111055140) has the molecular formula C18H36IN5O2 and a molecular weight of 481.42 g/mol. Its IUPAC name is tert-butyl 4-[N'-(2-pyrrolidin-1-ylbutyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 4-[N'-(2-pyrrolidin-1-ylbutyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide
PubChem CID111055140
Molecular FormulaC18H36IN5O2
Molecular Weight481.42 g/mol
Exact Mass481.19
IUPAC Nametert-butyl 4-[N'-(2-pyrrolidin-1-ylbutyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide
SMILESCCC(C/N=C(\N)N1CCN(C(=O)OC(C)(C)C)CC1)N1CCCC1.I
InChIInChI=1S/C18H35N5O2.HI/c1-5-15(21-8-6-7-9-21)14-20-16(19)22-10-12-23(13-11-22)17(24)25-18(2,3)4;/h15H,5-14H2,1-4H3,(H2,19,20);1H
InChIKeyYYJQKOQVVAQHTL-UHFFFAOYSA-N
XLogP2.35
TPSA74.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.42
LogP ≤ 52.35
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-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111029795
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CID 111089089
tert-butyl 4-[N'-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111070477
tert-butyl 4-(1-aminopentan-3-yl)-1,4-diazepane-1-carboxylate
CID 43252186
tert-butyl 4-[[[amino(azepan-1-yl)methylidene]amino]methyl]-4-methylpiperidine-1-carboxylate;hydroiodide
CID 110032115
tert-butyl 4-[N'-(2-propan-2-yloxyethyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 110032681
tert-butyl 4-[N'-[2-cyclopropyl-2-(dimethylamino)ethyl]carbamimidoyl]piperazine-1-carboxylate
CID 111073285
tert-butyl 4-[N'-[2-(2-chlorophenyl)-2-hydroxyethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111801073
tert-butyl 4-[N'-[2-(tert-butylamino)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111803385
tert-butyl 4-[N'-[2-(dimethylamino)-2-thiophen-2-ylethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111028205
tert-butyl 4-[N'-(2-methylsulfonylethyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111063437
tert-butyl 4-[N'-[(1-ethylcyclopropyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111824567

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[N'-(2-pyrrolidin-1-ylbutyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The IUPAC name of tert-butyl 4-[N'-(2-pyrrolidin-1-ylbutyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide (CID 111055140) is tert-butyl 4-[N'-(2-pyrrolidin-1-ylbutyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide.
What is the SMILES notation for tert-butyl 4-[N'-(2-pyrrolidin-1-ylbutyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The canonical SMILES for tert-butyl 4-[N'-(2-pyrrolidin-1-ylbutyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide is CCC(C/N=C(\N)N1CCN(C(=O)OC(C)(C)C)CC1)N1CCCC1.I.
What is the InChIKey of tert-butyl 4-[N'-(2-pyrrolidin-1-ylbutyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The InChIKey is YYJQKOQVVAQHTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N5O2.HI/c1-5-15(21-8-6-7-9-21)14-20-16(19)22-10-12-23(13-11-22)17(24)25-18(2,3)4;/h15H,5-14H2,1-4H3,(H2,19,20);1H.
What are the key properties of tert-butyl 4-[N'-(2-pyrrolidin-1-ylbutyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
tert-butyl 4-[N'-(2-pyrrolidin-1-ylbutyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide has a molecular weight of 481.42 g/mol, XLogP of 2.35, 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-pyrrolidin-1-ylbutyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111055140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).