tert-butyl N-[2-[[amino-(4-methylpiperidin-1-yl)methylidene]amino]-1-phenylethyl]carbamate;hydroiodide

C20H33IN4O2 — CID 111465387

IUPACtert-butyl N-[2-[[amino-(4-methylpiperidin-1-yl)methylidene]amino]-1-phenylethyl]carbamate;hydroiodide
SMILESCC1CCN(/C(N)=N/CC(NC(=O)OC(C)(C)C)c2ccccc2)CC1.I
InChIInChI=1S/C20H32N4O2.HI/c1-15-10-12-24(13-11-15)18(21)22-14-17(16-8-6-5-7-9-16)23-19(25)26-20(2,3)4;/h5-9,15,17H,10-14H2,1-4H3,(H2,21,22)(H,23,25);1H
InChIKeyASPXYEYWXUBJEK-UHFFFAOYSA-N
MW488.41 g/mol
LogP3.92
Rot. Bonds4

About tert-butyl N-[2-[[amino-(4-methylpiperidin-1-yl)methylidene]amino]-1-phenylethyl]carbamate;hydroiodide

tert-butyl N-[2-[[amino-(4-methylpiperidin-1-yl)methylidene]amino]-1-phenylethyl]carbamate;hydroiodide (PubChem CID 111465387) has the molecular formula C20H33IN4O2 and a molecular weight of 488.41 g/mol. Its IUPAC name is tert-butyl N-[2-[[amino-(4-methylpiperidin-1-yl)methylidene]amino]-1-phenylethyl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[2-[[amino-(4-methylpiperidin-1-yl)methylidene]amino]-1-phenylethyl]carbamate;hydroiodide
PubChem CID111465387
Molecular FormulaC20H33IN4O2
Molecular Weight488.41 g/mol
Exact Mass488.16
IUPAC Nametert-butyl N-[2-[[amino-(4-methylpiperidin-1-yl)methylidene]amino]-1-phenylethyl]carbamate;hydroiodide
SMILESCC1CCN(/C(N)=N/CC(NC(=O)OC(C)(C)C)c2ccccc2)CC1.I
InChIInChI=1S/C20H32N4O2.HI/c1-15-10-12-24(13-11-15)18(21)22-14-17(16-8-6-5-7-9-16)23-19(25)26-20(2,3)4;/h5-9,15,17H,10-14H2,1-4H3,(H2,21,22)(H,23,25);1H
InChIKeyASPXYEYWXUBJEK-UHFFFAOYSA-N
XLogP3.92
TPSA79.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.41
LogP ≤ 53.92
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 N-[2-[[amino(morpholin-4-yl)methylidene]amino]-1-(4-propan-2-ylphenyl)ethyl]carbamate;hydroiodide
CID 111101184
tert-butyl N-[2-[[amino-[cyclopropyl(methyl)amino]methylidene]amino]-1-phenylethyl]carbamate
CID 110031103
4-methyl-N'-[2-methyl-2-(1-phenylethylamino)propyl]piperidine-1-carboximidamide;hydroiodide
CID 111111877
tert-butyl N-[2-[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]-1-phenylethyl]carbamate;hydroiodide
CID 111760340
tert-butyl N-[2-[[amino-(cyclopropylamino)methylidene]amino]-1-(4-propan-2-ylphenyl)ethyl]carbamate;hydroiodide
CID 110936843
tert-butyl 4-[N'-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111029795
tert-butyl N-[3-[[amino-(4-methylpiperidin-1-yl)methylidene]amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide
CID 111117825
tert-butyl N-[2-(cyclopentylamino)-1-phenylethyl]carbamate
CID 103700824
methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
CID 56979796
tert-butyl N-[2-[(2-methylcyclopentyl)amino]-1-phenylethyl]carbamate
CID 103748481
ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
CID 121415297
tert-butyl N-[2-(methylamino)-1-phenylethyl]carbamate
CID 74220322

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[amino-(4-methylpiperidin-1-yl)methylidene]amino]-1-phenylethyl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[2-[[amino-(4-methylpiperidin-1-yl)methylidene]amino]-1-phenylethyl]carbamate;hydroiodide (CID 111465387) is tert-butyl N-[2-[[amino-(4-methylpiperidin-1-yl)methylidene]amino]-1-phenylethyl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[2-[[amino-(4-methylpiperidin-1-yl)methylidene]amino]-1-phenylethyl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[2-[[amino-(4-methylpiperidin-1-yl)methylidene]amino]-1-phenylethyl]carbamate;hydroiodide is CC1CCN(/C(N)=N/CC(NC(=O)OC(C)(C)C)c2ccccc2)CC1.I.
What is the InChIKey of tert-butyl N-[2-[[amino-(4-methylpiperidin-1-yl)methylidene]amino]-1-phenylethyl]carbamate;hydroiodide?
The InChIKey is ASPXYEYWXUBJEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O2.HI/c1-15-10-12-24(13-11-15)18(21)22-14-17(16-8-6-5-7-9-16)23-19(25)26-20(2,3)4;/h5-9,15,17H,10-14H2,1-4H3,(H2,21,22)(H,23,25);1H.
What are the key properties of tert-butyl N-[2-[[amino-(4-methylpiperidin-1-yl)methylidene]amino]-1-phenylethyl]carbamate;hydroiodide?
tert-butyl N-[2-[[amino-(4-methylpiperidin-1-yl)methylidene]amino]-1-phenylethyl]carbamate;hydroiodide has a molecular weight of 488.41 g/mol, XLogP of 3.92, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[amino-(4-methylpiperidin-1-yl)methylidene]amino]-1-phenylethyl]carbamate;hydroiodide is sourced from PubChem (CID 111465387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).