tert-butyl N-[3-[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]propyl]-N-propan-2-ylcarbamate;hydroiodide

C16H33IN4O2 — CID 111100682

IUPACtert-butyl N-[3-[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]propyl]-N-propan-2-ylcarbamate;hydroiodide
SMILESC=C(C)C/N=C(\N)NCCCN(C(=O)OC(C)(C)C)C(C)C.I
InChIInChI=1S/C16H32N4O2.HI/c1-12(2)11-19-14(17)18-9-8-10-20(13(3)4)15(21)22-16(5,6)7;/h13H,1,8-11H2,2-7H3,(H3,17,18,19);1H
InChIKeyDNZIUXAPGIDLBM-UHFFFAOYSA-N
MW440.37 g/mol
LogP3.12
Rot. Bonds7

About tert-butyl N-[3-[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]propyl]-N-propan-2-ylcarbamate;hydroiodide

tert-butyl N-[3-[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]propyl]-N-propan-2-ylcarbamate;hydroiodide (PubChem CID 111100682) has the molecular formula C16H33IN4O2 and a molecular weight of 440.37 g/mol. Its IUPAC name is tert-butyl N-[3-[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]propyl]-N-propan-2-ylcarbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[3-[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]propyl]-N-propan-2-ylcarbamate;hydroiodide
PubChem CID111100682
Molecular FormulaC16H33IN4O2
Molecular Weight440.37 g/mol
Exact Mass440.16
IUPAC Nametert-butyl N-[3-[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]propyl]-N-propan-2-ylcarbamate;hydroiodide
SMILESC=C(C)C/N=C(\N)NCCCN(C(=O)OC(C)(C)C)C(C)C.I
InChIInChI=1S/C16H32N4O2.HI/c1-12(2)11-19-14(17)18-9-8-10-20(13(3)4)15(21)22-16(5,6)7;/h13H,1,8-11H2,2-7H3,(H3,17,18,19);1H
InChIKeyDNZIUXAPGIDLBM-UHFFFAOYSA-N
XLogP3.12
TPSA79.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.37
LogP ≤ 53.12
H-Bond Donors ≤ 52
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-methyl-N-[3-[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]propyl]propanamide;hydroiodide
CID 109467818
tert-butyl 7-[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]heptanoate
CID 111811348
1-[3-(diethylamino)propyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111025405
1-[3-(diethylamino)propyl]-2-(2-methylprop-2-enyl)guanidine
CID 111025406
tert-butyl N-[3-[[amino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]propyl]-N-propan-2-ylcarbamate
CID 110936781
1-(4,4-dimethylpentyl)-2-(2-methylprop-2-enyl)guanidine
CID 111637998
2-(2-methylprop-2-enyl)-1-(4-propan-2-yloxybutyl)guanidine;hydroiodide
CID 110029234
tert-butyl N-[3-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]propyl]-N-propan-2-ylcarbamate
CID 110942088
1-[3-(dipropylamino)propyl]-2-(2-methylprop-2-enyl)guanidine
CID 111077469
tert-butyl N-[3-[(N-cyclopropyl-N'-methylcarbamimidoyl)amino]propyl]-N-propan-2-ylcarbamate;hydroiodide
CID 110936782
tert-butyl N-ethyl-N-[2-[(N'-propylcarbamimidoyl)amino]ethyl]carbamate;hydroiodide
CID 111096872
tert-butyl 2-[[amino(butylamino)methylidene]amino]acetate
CID 111801490

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]propyl]-N-propan-2-ylcarbamate;hydroiodide?
The IUPAC name of tert-butyl N-[3-[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]propyl]-N-propan-2-ylcarbamate;hydroiodide (CID 111100682) is tert-butyl N-[3-[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]propyl]-N-propan-2-ylcarbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[3-[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]propyl]-N-propan-2-ylcarbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[3-[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]propyl]-N-propan-2-ylcarbamate;hydroiodide is C=C(C)C/N=C(\N)NCCCN(C(=O)OC(C)(C)C)C(C)C.I.
What is the InChIKey of tert-butyl N-[3-[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]propyl]-N-propan-2-ylcarbamate;hydroiodide?
The InChIKey is DNZIUXAPGIDLBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N4O2.HI/c1-12(2)11-19-14(17)18-9-8-10-20(13(3)4)15(21)22-16(5,6)7;/h13H,1,8-11H2,2-7H3,(H3,17,18,19);1H.
What are the key properties of tert-butyl N-[3-[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]propyl]-N-propan-2-ylcarbamate;hydroiodide?
tert-butyl N-[3-[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]propyl]-N-propan-2-ylcarbamate;hydroiodide has a molecular weight of 440.37 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]propyl]-N-propan-2-ylcarbamate;hydroiodide is sourced from PubChem (CID 111100682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).