tert-butyl 4-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide

C19H37IN4O3 — CID 109382473

IUPACtert-butyl 4-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
SMILESC/N=C(/NCC1CCN(C(=O)OC(C)(C)C)CC1)N(C)CC1CCOC1.I
InChIInChI=1S/C19H36N4O3.HI/c1-19(2,3)26-18(24)23-9-6-15(7-10-23)12-21-17(20-4)22(5)13-16-8-11-25-14-16;/h15-16H,6-14H2,1-5H3,(H,20,21);1H
InChIKeyDNHDFJGMWKLQBV-UHFFFAOYSA-N
MW496.43 g/mol
LogP2.80
Rot. Bonds4

About tert-butyl 4-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide

tert-butyl 4-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide (PubChem CID 109382473) has the molecular formula C19H37IN4O3 and a molecular weight of 496.43 g/mol. Its IUPAC name is tert-butyl 4-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 4-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
PubChem CID109382473
Molecular FormulaC19H37IN4O3
Molecular Weight496.43 g/mol
Exact Mass496.19
IUPAC Nametert-butyl 4-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
SMILESC/N=C(/NCC1CCN(C(=O)OC(C)(C)C)CC1)N(C)CC1CCOC1.I
InChIInChI=1S/C19H36N4O3.HI/c1-19(2,3)26-18(24)23-9-6-15(7-10-23)12-21-17(20-4)22(5)13-16-8-11-25-14-16;/h15-16H,6-14H2,1-5H3,(H,20,21);1H
InChIKeyDNHDFJGMWKLQBV-UHFFFAOYSA-N
XLogP2.80
TPSA66.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.43
LogP ≤ 52.80
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'}

Analyze tert-butyl 4-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide with MolForge

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Related Compounds

tert-butyl N-ethyl-N-[[1-[N'-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]piperidin-4-yl]methyl]carbamate;hydroiodide
CID 109563097
tert-butyl N-ethyl-N-[[1-[N'-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]piperidin-4-yl]methyl]carbamate
CID 109563098
tert-butyl N-ethyl-N-[[1-[N-(3-fluoropropyl)-N'-methylcarbamimidoyl]piperidin-4-yl]methyl]carbamate
CID 109563188
tert-butyl N-ethyl-N-[[1-[N-ethyl-N'-(3-fluoropropyl)carbamimidoyl]piperidin-4-yl]methyl]carbamate
CID 109563524
tert-butyl N-[[1-(N,N'-dimethylcarbamimidoyl)piperidin-4-yl]methyl]-N-ethylcarbamate;hydroiodide
CID 86781138
tert-butyl N-[[1-(N,N'-dimethylcarbamimidoyl)piperidin-4-yl]methyl]-N-ethylcarbamate
CID 86781139
tert-butyl N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide
CID 109381589
tert-butyl N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]-N-methylcarbamate
CID 109381590
1,2-Dimethyl-3-[2-(1-methylpiperidin-4-yl)ethyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109381657
tert-butyl N-[3-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]propyl]carbamate;hydroiodide
CID 109381855
tert-butyl N-[3-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]propyl]carbamate
CID 109381856
tert-butyl N-[1-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]pentan-2-yl]carbamate;hydroiodide
CID 109382201

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide?
The IUPAC name of tert-butyl 4-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide (CID 109382473) is tert-butyl 4-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide.
What is the SMILES notation for tert-butyl 4-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide?
The canonical SMILES for tert-butyl 4-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide is C/N=C(/NCC1CCN(C(=O)OC(C)(C)C)CC1)N(C)CC1CCOC1.I.
What is the InChIKey of tert-butyl 4-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide?
The InChIKey is DNHDFJGMWKLQBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N4O3.HI/c1-19(2,3)26-18(24)23-9-6-15(7-10-23)12-21-17(20-4)22(5)13-16-8-11-25-14-16;/h15-16H,6-14H2,1-5H3,(H,20,21);1H.
What are the key properties of tert-butyl 4-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide?
tert-butyl 4-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide has a molecular weight of 496.43 g/mol, XLogP of 2.80, 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,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 109382473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).