tert-butyl 3-[2-[(N'-propylcarbamimidoyl)amino]ethyl]piperidine-1-carboxylate;hydroiodide

C16H33IN4O2 — CID 111806393

IUPACtert-butyl 3-[2-[(N'-propylcarbamimidoyl)amino]ethyl]piperidine-1-carboxylate;hydroiodide
SMILESCCC/N=C(\N)NCCC1CCCN(C(=O)OC(C)(C)C)C1.I
InChIInChI=1S/C16H32N4O2.HI/c1-5-9-18-14(17)19-10-8-13-7-6-11-20(12-13)15(21)22-16(2,3)4;/h13H,5-12H2,1-4H3,(H3,17,18,19);1H
InChIKeySOVMAGZQVYXVFI-UHFFFAOYSA-N
MW440.37 g/mol
LogP2.96
Rot. Bonds5

About tert-butyl 3-[2-[(N'-propylcarbamimidoyl)amino]ethyl]piperidine-1-carboxylate;hydroiodide

tert-butyl 3-[2-[(N'-propylcarbamimidoyl)amino]ethyl]piperidine-1-carboxylate;hydroiodide (PubChem CID 111806393) has the molecular formula C16H33IN4O2 and a molecular weight of 440.37 g/mol. Its IUPAC name is tert-butyl 3-[2-[(N'-propylcarbamimidoyl)amino]ethyl]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 3-[2-[(N'-propylcarbamimidoyl)amino]ethyl]piperidine-1-carboxylate;hydroiodide
PubChem CID111806393
Molecular FormulaC16H33IN4O2
Molecular Weight440.37 g/mol
Exact Mass440.16
IUPAC Nametert-butyl 3-[2-[(N'-propylcarbamimidoyl)amino]ethyl]piperidine-1-carboxylate;hydroiodide
SMILESCCC/N=C(\N)NCCC1CCCN(C(=O)OC(C)(C)C)C1.I
InChIInChI=1S/C16H32N4O2.HI/c1-5-9-18-14(17)19-10-8-13-7-6-11-20(12-13)15(21)22-16(2,3)4;/h13H,5-12H2,1-4H3,(H3,17,18,19);1H
InChIKeySOVMAGZQVYXVFI-UHFFFAOYSA-N
XLogP2.96
TPSA79.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.37
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (3R)-3-[2-[[(1S,5S)-bicyclo[3.1.0]hexane-6-carbonyl]amino]ethyl]piperidine-1-carboxylate
CID 98214480
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CID 111083006
tert-butyl (3R)-3-[2-(cyclopropylamino)ethyl]piperidine-1-carboxylate
CID 97172112
tert-butyl 3-[2-(pentan-2-ylamino)ethyl]piperidine-1-carboxylate
CID 103782880
tert-butyl 3-[[[amino-(tert-butylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111082956
tert-butyl 3-[2-[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]ethyl]piperidine-1-carboxylate;hydroiodide
CID 111799699
tert-butyl 4-[3-[(N'-propylcarbamimidoyl)amino]propyl]piperazine-1-carboxylate;hydroiodide
CID 111070865
tert-butyl (3R)-3-(propylaminomethyl)piperidine-1-carboxylate
CID 165463661
tert-butyl 3-(3-aminopropyl)piperidine-1-carboxylate
CID 68857542
tert-butyl 3-[2-[[(cyclopentylamino)-(ethylamino)methylidene]amino]ethyl]piperidine-1-carboxylate
CID 111799313
tert-butyl 3-(2-iodoethyl)piperidine-1-carboxylate
CID 10088547
tert-butyl (3S)-3-(2-amino-2-oxoethyl)piperidine-1-carboxylate
CID 156540665

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[(N'-propylcarbamimidoyl)amino]ethyl]piperidine-1-carboxylate;hydroiodide?
The IUPAC name of tert-butyl 3-[2-[(N'-propylcarbamimidoyl)amino]ethyl]piperidine-1-carboxylate;hydroiodide (CID 111806393) is tert-butyl 3-[2-[(N'-propylcarbamimidoyl)amino]ethyl]piperidine-1-carboxylate;hydroiodide.
What is the SMILES notation for tert-butyl 3-[2-[(N'-propylcarbamimidoyl)amino]ethyl]piperidine-1-carboxylate;hydroiodide?
The canonical SMILES for tert-butyl 3-[2-[(N'-propylcarbamimidoyl)amino]ethyl]piperidine-1-carboxylate;hydroiodide is CCC/N=C(\N)NCCC1CCCN(C(=O)OC(C)(C)C)C1.I.
What is the InChIKey of tert-butyl 3-[2-[(N'-propylcarbamimidoyl)amino]ethyl]piperidine-1-carboxylate;hydroiodide?
The InChIKey is SOVMAGZQVYXVFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N4O2.HI/c1-5-9-18-14(17)19-10-8-13-7-6-11-20(12-13)15(21)22-16(2,3)4;/h13H,5-12H2,1-4H3,(H3,17,18,19);1H.
What are the key properties of tert-butyl 3-[2-[(N'-propylcarbamimidoyl)amino]ethyl]piperidine-1-carboxylate;hydroiodide?
tert-butyl 3-[2-[(N'-propylcarbamimidoyl)amino]ethyl]piperidine-1-carboxylate;hydroiodide has a molecular weight of 440.37 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[(N'-propylcarbamimidoyl)amino]ethyl]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111806393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).