tert-butyl N-[1-[[butylamino(ethylamino)methylidene]amino]-2-methylpropan-2-yl]carbamate;hydroiodide

C16H35IN4O2 — CID 111772583

IUPACtert-butyl N-[1-[[butylamino(ethylamino)methylidene]amino]-2-methylpropan-2-yl]carbamate;hydroiodide
SMILESCCCCN/C(=N/CC(C)(C)NC(=O)OC(C)(C)C)NCC.I
InChIInChI=1S/C16H34N4O2.HI/c1-8-10-11-18-13(17-9-2)19-12-16(6,7)20-14(21)22-15(3,4)5;/h8-12H2,1-7H3,(H,20,21)(H2,17,18,19);1H
InChIKeyKMPGAYFWHBGKCA-UHFFFAOYSA-N
MW442.39 g/mol
LogP3.26
Rot. Bonds7

About tert-butyl N-[1-[[butylamino(ethylamino)methylidene]amino]-2-methylpropan-2-yl]carbamate;hydroiodide

tert-butyl N-[1-[[butylamino(ethylamino)methylidene]amino]-2-methylpropan-2-yl]carbamate;hydroiodide (PubChem CID 111772583) has the molecular formula C16H35IN4O2 and a molecular weight of 442.39 g/mol. Its IUPAC name is tert-butyl N-[1-[[butylamino(ethylamino)methylidene]amino]-2-methylpropan-2-yl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[1-[[butylamino(ethylamino)methylidene]amino]-2-methylpropan-2-yl]carbamate;hydroiodide
PubChem CID111772583
Molecular FormulaC16H35IN4O2
Molecular Weight442.39 g/mol
Exact Mass442.18
IUPAC Nametert-butyl N-[1-[[butylamino(ethylamino)methylidene]amino]-2-methylpropan-2-yl]carbamate;hydroiodide
SMILESCCCCN/C(=N/CC(C)(C)NC(=O)OC(C)(C)C)NCC.I
InChIInChI=1S/C16H34N4O2.HI/c1-8-10-11-18-13(17-9-2)19-12-16(6,7)20-14(21)22-15(3,4)5;/h8-12H2,1-7H3,(H,20,21)(H2,17,18,19);1H
InChIKeyKMPGAYFWHBGKCA-UHFFFAOYSA-N
XLogP3.26
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.39
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

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tert-butyl N-[2-[[N-ethyl-N'-[2-(ethylamino)-2-oxoethyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
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tert-butyl N-[3-[[N'-[[4-(butylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[butylamino(ethylamino)methylidene]amino]-2-methylpropan-2-yl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[1-[[butylamino(ethylamino)methylidene]amino]-2-methylpropan-2-yl]carbamate;hydroiodide (CID 111772583) is tert-butyl N-[1-[[butylamino(ethylamino)methylidene]amino]-2-methylpropan-2-yl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[1-[[butylamino(ethylamino)methylidene]amino]-2-methylpropan-2-yl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[1-[[butylamino(ethylamino)methylidene]amino]-2-methylpropan-2-yl]carbamate;hydroiodide is CCCCN/C(=N/CC(C)(C)NC(=O)OC(C)(C)C)NCC.I.
What is the InChIKey of tert-butyl N-[1-[[butylamino(ethylamino)methylidene]amino]-2-methylpropan-2-yl]carbamate;hydroiodide?
The InChIKey is KMPGAYFWHBGKCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N4O2.HI/c1-8-10-11-18-13(17-9-2)19-12-16(6,7)20-14(21)22-15(3,4)5;/h8-12H2,1-7H3,(H,20,21)(H2,17,18,19);1H.
What are the key properties of tert-butyl N-[1-[[butylamino(ethylamino)methylidene]amino]-2-methylpropan-2-yl]carbamate;hydroiodide?
tert-butyl N-[1-[[butylamino(ethylamino)methylidene]amino]-2-methylpropan-2-yl]carbamate;hydroiodide has a molecular weight of 442.39 g/mol, XLogP of 3.26, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[butylamino(ethylamino)methylidene]amino]-2-methylpropan-2-yl]carbamate;hydroiodide is sourced from PubChem (CID 111772583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).