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

C15H33IN4O2 — CID 111811577

IUPACtert-butyl N-[4-[(N'-butylcarbamimidoyl)amino]butan-2-yl]-N-methylcarbamate;hydroiodide
SMILESCCCC/N=C(\N)NCCC(C)N(C)C(=O)OC(C)(C)C.I
InChIInChI=1S/C15H32N4O2.HI/c1-7-8-10-17-13(16)18-11-9-12(2)19(6)14(20)21-15(3,4)5;/h12H,7-11H2,1-6H3,(H3,16,17,18);1H
InChIKeyHHCLOOKMEFDFCO-UHFFFAOYSA-N
MW428.36 g/mol
LogP2.95
Rot. Bonds7

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

tert-butyl N-[4-[(N'-butylcarbamimidoyl)amino]butan-2-yl]-N-methylcarbamate;hydroiodide (PubChem CID 111811577) has the molecular formula C15H33IN4O2 and a molecular weight of 428.36 g/mol. Its IUPAC name is tert-butyl N-[4-[(N'-butylcarbamimidoyl)amino]butan-2-yl]-N-methylcarbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[4-[(N'-butylcarbamimidoyl)amino]butan-2-yl]-N-methylcarbamate;hydroiodide
PubChem CID111811577
Molecular FormulaC15H33IN4O2
Molecular Weight428.36 g/mol
Exact Mass428.16
IUPAC Nametert-butyl N-[4-[(N'-butylcarbamimidoyl)amino]butan-2-yl]-N-methylcarbamate;hydroiodide
SMILESCCCC/N=C(\N)NCCC(C)N(C)C(=O)OC(C)(C)C.I
InChIInChI=1S/C15H32N4O2.HI/c1-7-8-10-17-13(16)18-11-9-12(2)19(6)14(20)21-15(3,4)5;/h12H,7-11H2,1-6H3,(H3,16,17,18);1H
InChIKeyHHCLOOKMEFDFCO-UHFFFAOYSA-N
XLogP2.95
TPSA79.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.36
LogP ≤ 52.95
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'}

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Related Compounds

tert-butyl N-[2-[(N'-hexylcarbamimidoyl)amino]ethyl]-N-methylcarbamate
CID 111096126
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CID 111044672
tert-butyl N-[3-[[amino-(hexylamino)methylidene]amino]propyl]carbamate;hydroiodide
CID 111044691
tert-butyl N-[2-[[N'-(3-methylbutyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate
CID 109377969
tert-butyl N-[4-[[amino(anilino)methylidene]amino]butan-2-yl]-N-methylcarbamate;hydroiodide
CID 111118023
tert-butyl N-methyl-N-[(2S)-pentan-2-yl]carbamate
CID 141142694
tert-butyl 7-[[amino-(3-methylbutylamino)methylidene]amino]heptanoate;hydroiodide
CID 111811339
tert-butyl N-ethyl-N-[2-[(N'-propylcarbamimidoyl)amino]ethyl]carbamate;hydroiodide
CID 111096872
tert-butyl N-methyl-N-[(2S)-4-(pent-4-enoylamino)butan-2-yl]carbamate
CID 97019603
2-butyl-1-[2-(tert-butylamino)ethyl]guanidine;hydroiodide
CID 111803437
tert-butyl 2-[[amino(butylamino)methylidene]amino]acetate
CID 111801490
3-[(N'-butylcarbamimidoyl)amino]-N-propylpropanamide
CID 111077863

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(N'-butylcarbamimidoyl)amino]butan-2-yl]-N-methylcarbamate;hydroiodide?
The IUPAC name of tert-butyl N-[4-[(N'-butylcarbamimidoyl)amino]butan-2-yl]-N-methylcarbamate;hydroiodide (CID 111811577) is tert-butyl N-[4-[(N'-butylcarbamimidoyl)amino]butan-2-yl]-N-methylcarbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[4-[(N'-butylcarbamimidoyl)amino]butan-2-yl]-N-methylcarbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[4-[(N'-butylcarbamimidoyl)amino]butan-2-yl]-N-methylcarbamate;hydroiodide is CCCC/N=C(\N)NCCC(C)N(C)C(=O)OC(C)(C)C.I.
What is the InChIKey of tert-butyl N-[4-[(N'-butylcarbamimidoyl)amino]butan-2-yl]-N-methylcarbamate;hydroiodide?
The InChIKey is HHCLOOKMEFDFCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32N4O2.HI/c1-7-8-10-17-13(16)18-11-9-12(2)19(6)14(20)21-15(3,4)5;/h12H,7-11H2,1-6H3,(H3,16,17,18);1H.
What are the key properties of tert-butyl N-[4-[(N'-butylcarbamimidoyl)amino]butan-2-yl]-N-methylcarbamate;hydroiodide?
tert-butyl N-[4-[(N'-butylcarbamimidoyl)amino]butan-2-yl]-N-methylcarbamate;hydroiodide has a molecular weight of 428.36 g/mol, XLogP of 2.95, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(N'-butylcarbamimidoyl)amino]butan-2-yl]-N-methylcarbamate;hydroiodide is sourced from PubChem (CID 111811577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).