tert-butyl N-[3-[[amino-(4-methylpiperidin-1-yl)methylidene]amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide

C17H35IN4O2 — CID 111117825

IUPACtert-butyl N-[3-[[amino-(4-methylpiperidin-1-yl)methylidene]amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide
SMILESCC1CCN(/C(N)=N/CC(C)CN(C)C(=O)OC(C)(C)C)CC1.I
InChIInChI=1S/C17H34N4O2.HI/c1-13-7-9-21(10-8-13)15(18)19-11-14(2)12-20(6)16(22)23-17(3,4)5;/h13-14H,7-12H2,1-6H3,(H2,18,19);1H
InChIKeyPHDFWFLEADTUNW-UHFFFAOYSA-N
MW454.40 g/mol
LogP3.15
Rot. Bonds4

About tert-butyl N-[3-[[amino-(4-methylpiperidin-1-yl)methylidene]amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide

tert-butyl N-[3-[[amino-(4-methylpiperidin-1-yl)methylidene]amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide (PubChem CID 111117825) has the molecular formula C17H35IN4O2 and a molecular weight of 454.40 g/mol. Its IUPAC name is tert-butyl N-[3-[[amino-(4-methylpiperidin-1-yl)methylidene]amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[3-[[amino-(4-methylpiperidin-1-yl)methylidene]amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide
PubChem CID111117825
Molecular FormulaC17H35IN4O2
Molecular Weight454.40 g/mol
Exact Mass454.18
IUPAC Nametert-butyl N-[3-[[amino-(4-methylpiperidin-1-yl)methylidene]amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide
SMILESCC1CCN(/C(N)=N/CC(C)CN(C)C(=O)OC(C)(C)C)CC1.I
InChIInChI=1S/C17H34N4O2.HI/c1-13-7-9-21(10-8-13)15(18)19-11-14(2)12-20(6)16(22)23-17(3,4)5;/h13-14H,7-12H2,1-6H3,(H2,18,19);1H
InChIKeyPHDFWFLEADTUNW-UHFFFAOYSA-N
XLogP3.15
TPSA71.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.40
LogP ≤ 53.15
H-Bond Donors ≤ 51
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 N-[3-[[amino-(propan-2-ylamino)methylidene]amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide
CID 111808767
tert-butyl N-[3-[[ethylamino(pyrrolidin-1-yl)methylidene]amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide
CID 111779176
tert-butyl N-methyl-N-[2-methyl-3-[(4-methylcyclohexyl)amino]propyl]carbamate
CID 103699401
tert-butyl N-[3-[bis(ethylamino)methylideneamino]-2-methylpropyl]-N-methylcarbamate;hydroiodide
CID 111117817
tert-butyl N-[2-[[amino-(4-methylpiperidin-1-yl)methylidene]amino]-1-phenylethyl]carbamate;hydroiodide
CID 111465387
4-methyl-N'-[2-(4-methylpiperidin-1-yl)propyl]piperidine-1-carboximidamide;hydroiodide
CID 110920423
2-[[amino-(4-methylpiperidin-1-yl)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
CID 111464973
4-methyl-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]piperidine-1-carboximidamide;hydroiodide
CID 110927363
tert-butyl N-[3-[[amino-(3-ethoxypropylamino)methylidene]amino]-2-methylpropyl]-N-methylcarbamate
CID 111808764
N'-(2-ethylbutyl)-4-methylpiperidine-1-carboximidamide;hydroiodide
CID 111800631
tert-butyl 4-[N'-[2-cyclopropyl-2-(dimethylamino)ethyl]carbamimidoyl]piperazine-1-carboxylate
CID 111073285
tert-butyl N-(3-hydroxy-2-methylpropyl)-N-methylcarbamate
CID 91279128

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[amino-(4-methylpiperidin-1-yl)methylidene]amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide?
The IUPAC name of tert-butyl N-[3-[[amino-(4-methylpiperidin-1-yl)methylidene]amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide (CID 111117825) is tert-butyl N-[3-[[amino-(4-methylpiperidin-1-yl)methylidene]amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[3-[[amino-(4-methylpiperidin-1-yl)methylidene]amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[3-[[amino-(4-methylpiperidin-1-yl)methylidene]amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide is CC1CCN(/C(N)=N/CC(C)CN(C)C(=O)OC(C)(C)C)CC1.I.
What is the InChIKey of tert-butyl N-[3-[[amino-(4-methylpiperidin-1-yl)methylidene]amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide?
The InChIKey is PHDFWFLEADTUNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N4O2.HI/c1-13-7-9-21(10-8-13)15(18)19-11-14(2)12-20(6)16(22)23-17(3,4)5;/h13-14H,7-12H2,1-6H3,(H2,18,19);1H.
What are the key properties of tert-butyl N-[3-[[amino-(4-methylpiperidin-1-yl)methylidene]amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide?
tert-butyl N-[3-[[amino-(4-methylpiperidin-1-yl)methylidene]amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide has a molecular weight of 454.40 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[amino-(4-methylpiperidin-1-yl)methylidene]amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide is sourced from PubChem (CID 111117825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).