tert-butyl N-[4-[[amino(anilino)methylidene]amino]butan-2-yl]-N-methylcarbamate;hydroiodide

C17H29IN4O2 — CID 111118023

IUPACtert-butyl N-[4-[[amino(anilino)methylidene]amino]butan-2-yl]-N-methylcarbamate;hydroiodide
SMILESCC(CC/N=C(\N)Nc1ccccc1)N(C)C(=O)OC(C)(C)C.I
InChIInChI=1S/C17H28N4O2.HI/c1-13(21(5)16(22)23-17(2,3)4)11-12-19-15(18)20-14-9-7-6-8-10-14;/h6-10,13H,11-12H2,1-5H3,(H3,18,19,20);1H
InChIKeyNDQIFFZKIUDSDQ-UHFFFAOYSA-N
MW448.35 g/mol
LogP3.68
Rot. Bonds5

About tert-butyl N-[4-[[amino(anilino)methylidene]amino]butan-2-yl]-N-methylcarbamate;hydroiodide

tert-butyl N-[4-[[amino(anilino)methylidene]amino]butan-2-yl]-N-methylcarbamate;hydroiodide (PubChem CID 111118023) has the molecular formula C17H29IN4O2 and a molecular weight of 448.35 g/mol. Its IUPAC name is tert-butyl N-[4-[[amino(anilino)methylidene]amino]butan-2-yl]-N-methylcarbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[4-[[amino(anilino)methylidene]amino]butan-2-yl]-N-methylcarbamate;hydroiodide
PubChem CID111118023
Molecular FormulaC17H29IN4O2
Molecular Weight448.35 g/mol
Exact Mass448.13
IUPAC Nametert-butyl N-[4-[[amino(anilino)methylidene]amino]butan-2-yl]-N-methylcarbamate;hydroiodide
SMILESCC(CC/N=C(\N)Nc1ccccc1)N(C)C(=O)OC(C)(C)C.I
InChIInChI=1S/C17H28N4O2.HI/c1-13(21(5)16(22)23-17(2,3)4)11-12-19-15(18)20-14-9-7-6-8-10-14;/h6-10,13H,11-12H2,1-5H3,(H3,18,19,20);1H
InChIKeyNDQIFFZKIUDSDQ-UHFFFAOYSA-N
XLogP3.68
TPSA79.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.35
LogP ≤ 53.68
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(anilino)methylidene]amino]ethyl]carbamate;hydroiodide
CID 110916684
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CID 111464797
2-[3-[benzyl(methyl)amino]butyl]-1-phenylguanidine;hydroiodide
CID 111549332
tert-butyl N-[4-[(N'-butylcarbamimidoyl)amino]butan-2-yl]-N-methylcarbamate;hydroiodide
CID 111811577
tert-butyl N-[4-[[amino(anilino)methylidene]amino]butyl]carbamate
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tert-butyl 4-[3-[[amino(anilino)methylidene]amino]propyl]piperazine-1-carboxylate;hydroiodide
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tert-butyl N-[2-[[amino-(4-methylanilino)methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide
CID 109377950
tert-butyl N-[2-[[amino-(4-propan-2-yloxyanilino)methylidene]amino]ethyl]-N-ethylcarbamate
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2-(5-methylhexyl)-1-phenylguanidine;hydroiodide
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tert-butyl N-[3-[[amino-(3-methylanilino)methylidene]amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide
CID 111808773
tert-butyl N-methyl-N-[(2S)-pentan-2-yl]carbamate
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2-(2-tert-butylsulfonylethyl)-1-phenylguanidine;hydroiodide
CID 111123503

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[amino(anilino)methylidene]amino]butan-2-yl]-N-methylcarbamate;hydroiodide?
The IUPAC name of tert-butyl N-[4-[[amino(anilino)methylidene]amino]butan-2-yl]-N-methylcarbamate;hydroiodide (CID 111118023) is tert-butyl N-[4-[[amino(anilino)methylidene]amino]butan-2-yl]-N-methylcarbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[4-[[amino(anilino)methylidene]amino]butan-2-yl]-N-methylcarbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[4-[[amino(anilino)methylidene]amino]butan-2-yl]-N-methylcarbamate;hydroiodide is CC(CC/N=C(\N)Nc1ccccc1)N(C)C(=O)OC(C)(C)C.I.
What is the InChIKey of tert-butyl N-[4-[[amino(anilino)methylidene]amino]butan-2-yl]-N-methylcarbamate;hydroiodide?
The InChIKey is NDQIFFZKIUDSDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2.HI/c1-13(21(5)16(22)23-17(2,3)4)11-12-19-15(18)20-14-9-7-6-8-10-14;/h6-10,13H,11-12H2,1-5H3,(H3,18,19,20);1H.
What are the key properties of tert-butyl N-[4-[[amino(anilino)methylidene]amino]butan-2-yl]-N-methylcarbamate;hydroiodide?
tert-butyl N-[4-[[amino(anilino)methylidene]amino]butan-2-yl]-N-methylcarbamate;hydroiodide has a molecular weight of 448.35 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[amino(anilino)methylidene]amino]butan-2-yl]-N-methylcarbamate;hydroiodide is sourced from PubChem (CID 111118023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).