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

C18H36IN5O3 — CID 111098324

IUPACtert-butyl 4-[N'-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
SMILESCOCCN1CCCC1C/N=C(\N)N1CCN(C(=O)OC(C)(C)C)CC1.I
InChIInChI=1S/C18H35N5O3.HI/c1-18(2,3)26-17(24)23-10-8-22(9-11-23)16(19)20-14-15-6-5-7-21(15)12-13-25-4;/h15H,5-14H2,1-4H3,(H2,19,20);1H
InChIKeyAHURZQFAGPMQQC-UHFFFAOYSA-N
MW497.42 g/mol
LogP1.58
Rot. Bonds5

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

tert-butyl 4-[N'-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide (PubChem CID 111098324) has the molecular formula C18H36IN5O3 and a molecular weight of 497.42 g/mol. Its IUPAC name is tert-butyl 4-[N'-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 4-[N'-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
PubChem CID111098324
Molecular FormulaC18H36IN5O3
Molecular Weight497.42 g/mol
Exact Mass497.19
IUPAC Nametert-butyl 4-[N'-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
SMILESCOCCN1CCCC1C/N=C(\N)N1CCN(C(=O)OC(C)(C)C)CC1.I
InChIInChI=1S/C18H35N5O3.HI/c1-18(2,3)26-17(24)23-10-8-22(9-11-23)16(19)20-14-15-6-5-7-21(15)12-13-25-4;/h15H,5-14H2,1-4H3,(H2,19,20);1H
InChIKeyAHURZQFAGPMQQC-UHFFFAOYSA-N
XLogP1.58
TPSA83.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.42
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-[[N-ethyl-N'-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate
CID 109466036
tert-butyl 4-[[[amino(piperidin-1-yl)methylidene]amino]methyl]piperidine-1-carboxylate
CID 111063054
tert-butyl 2-[[[amino(morpholin-4-yl)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111085898
tert-butyl 4-[N'-[(2-tert-butyloxan-3-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111816141
tert-butyl 3-[[[amino(azepan-1-yl)methylidene]amino]methyl]pyrrolidine-1-carboxylate;hydroiodide
CID 110032291
tert-butyl 4-[N'-[2-(cyclopropylamino)-2-oxoethyl]carbamimidoyl]piperazine-1-carboxylate
CID 111034693
tert-butyl 3-[[[amino(piperidin-1-yl)methylidene]amino]methyl]pyrrolidine-1-carboxylate
CID 110032358
tert-butyl 4-[N'-(3-butoxypropyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111025840
tert-butyl 4-[N'-(2-propan-2-yloxyethyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 110032681
N'-[(1-ethylpyrrolidin-2-yl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111026588
tert-butyl 4-[N'-(2-pyrrolidin-1-ylbutyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111055140
tert-butyl 3-[[[amino-(3-methylpiperidin-1-yl)methylidene]amino]methyl]pyrrolidine-1-carboxylate;hydroiodide
CID 110032281

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[N'-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The IUPAC name of tert-butyl 4-[N'-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide (CID 111098324) is tert-butyl 4-[N'-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide.
What is the SMILES notation for tert-butyl 4-[N'-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The canonical SMILES for tert-butyl 4-[N'-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide is COCCN1CCCC1C/N=C(\N)N1CCN(C(=O)OC(C)(C)C)CC1.I.
What is the InChIKey of tert-butyl 4-[N'-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The InChIKey is AHURZQFAGPMQQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N5O3.HI/c1-18(2,3)26-17(24)23-10-8-22(9-11-23)16(19)20-14-15-6-5-7-21(15)12-13-25-4;/h15H,5-14H2,1-4H3,(H2,19,20);1H.
What are the key properties of tert-butyl 4-[N'-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
tert-butyl 4-[N'-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide has a molecular weight of 497.42 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[N'-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111098324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).