tert-butyl 4-[2-[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide

C19H38IN5O2 — CID 111146045

IUPACtert-butyl 4-[2-[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide
SMILESC/N=C(/NCCN1CCN(C(=O)OC(C)(C)C)CC1)N1CCCC(C)C1.I
InChIInChI=1S/C19H37N5O2.HI/c1-16-7-6-9-24(15-16)17(20-5)21-8-10-22-11-13-23(14-12-22)18(25)26-19(2,3)4;/h16H,6-15H2,1-5H3,(H,20,21);1H
InChIKeyCXWGEIHTZNMUTA-UHFFFAOYSA-N
MW495.45 g/mol
LogP2.46
Rot. Bonds3

About tert-butyl 4-[2-[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide

tert-butyl 4-[2-[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide (PubChem CID 111146045) has the molecular formula C19H38IN5O2 and a molecular weight of 495.45 g/mol. Its IUPAC name is tert-butyl 4-[2-[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 4-[2-[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide
PubChem CID111146045
Molecular FormulaC19H38IN5O2
Molecular Weight495.45 g/mol
Exact Mass495.21
IUPAC Nametert-butyl 4-[2-[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide
SMILESC/N=C(/NCCN1CCN(C(=O)OC(C)(C)C)CC1)N1CCCC(C)C1.I
InChIInChI=1S/C19H37N5O2.HI/c1-16-7-6-9-24(15-16)17(20-5)21-8-10-22-11-13-23(14-12-22)18(25)26-19(2,3)4;/h16H,6-15H2,1-5H3,(H,20,21);1H
InChIKeyCXWGEIHTZNMUTA-UHFFFAOYSA-N
XLogP2.46
TPSA60.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.45
LogP ≤ 52.46
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 N-cyclopropyl-N-[2-[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]ethyl]carbamate
CID 111145282
N',3-dimethyl-N-(4-pyrrolidin-1-ylbutyl)piperidine-1-carboximidamide;hydroiodide
CID 111145115
tert-butyl 4-[3-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]propyl]piperazine-1-carboxylate
CID 111070898
tert-butyl 4-[2-[(N-butyl-N'-methylcarbamimidoyl)amino]ethyl]piperazine-1-carboxylate;hydroiodide
CID 111152269
tert-butyl 4-[[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111417184
tert-butyl 4-[2-[[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide
CID 111181092
tert-butyl 4-[2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide
CID 111626283
tert-butyl 4-[2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide
CID 111224386
tert-butyl 4-[2-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]ethyl]piperazine-1-carboxylate
CID 110942424
methyl 3-[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]propanoate
CID 111145348
tert-butyl 4-[2-(cyclobutylmethylamino)ethyl]piperazine-1-carboxylate
CID 107243510
N',3-dimethyl-N-[4-(3-methylpiperidin-1-yl)butyl]piperidine-1-carboximidamide
CID 111143864

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide?
The IUPAC name of tert-butyl 4-[2-[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide (CID 111146045) is tert-butyl 4-[2-[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide.
What is the SMILES notation for tert-butyl 4-[2-[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide?
The canonical SMILES for tert-butyl 4-[2-[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide is C/N=C(/NCCN1CCN(C(=O)OC(C)(C)C)CC1)N1CCCC(C)C1.I.
What is the InChIKey of tert-butyl 4-[2-[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide?
The InChIKey is CXWGEIHTZNMUTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37N5O2.HI/c1-16-7-6-9-24(15-16)17(20-5)21-8-10-22-11-13-23(14-12-22)18(25)26-19(2,3)4;/h16H,6-15H2,1-5H3,(H,20,21);1H.
What are the key properties of tert-butyl 4-[2-[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide?
tert-butyl 4-[2-[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide has a molecular weight of 495.45 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111146045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).