tert-butyl N-[3-[[N'-methyl-N-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide

C17H37IN4O3 — CID 111886288

IUPACtert-butyl N-[3-[[N'-methyl-N-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
SMILESC/N=C(/NCCCNC(=O)OC(C)(C)C)NCCOCCC(C)C.I
InChIInChI=1S/C17H36N4O3.HI/c1-14(2)8-12-23-13-11-20-15(18-6)19-9-7-10-21-16(22)24-17(3,4)5;/h14H,7-13H2,1-6H3,(H,21,22)(H2,18,19,20);1H
InChIKeyRDQXWUJPANPPNQ-UHFFFAOYSA-N
MW472.41 g/mol
LogP2.75
Rot. Bonds10

About tert-butyl N-[3-[[N'-methyl-N-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide

tert-butyl N-[3-[[N'-methyl-N-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide (PubChem CID 111886288) has the molecular formula C17H37IN4O3 and a molecular weight of 472.41 g/mol. Its IUPAC name is tert-butyl N-[3-[[N'-methyl-N-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[3-[[N'-methyl-N-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
PubChem CID111886288
Molecular FormulaC17H37IN4O3
Molecular Weight472.41 g/mol
Exact Mass472.19
IUPAC Nametert-butyl N-[3-[[N'-methyl-N-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
SMILESC/N=C(/NCCCNC(=O)OC(C)(C)C)NCCOCCC(C)C.I
InChIInChI=1S/C17H36N4O3.HI/c1-14(2)8-12-23-13-11-20-15(18-6)19-9-7-10-21-16(22)24-17(3,4)5;/h14H,7-13H2,1-6H3,(H,21,22)(H2,18,19,20);1H
InChIKeyRDQXWUJPANPPNQ-UHFFFAOYSA-N
XLogP2.75
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.41
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[3-[[N'-methyl-N-(5-methylhexan-2-yl)carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111204105
tert-butyl N-[2-[[N-[2-(2-methoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111883818
1-butyl-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
CID 111151709
tert-butyl N-[3-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]propyl]carbamate;hydroiodide
CID 111124266
tert-butyl N-[3-[[N'-methyl-N-[2-(2-methylpropanoylamino)ethyl]carbamimidoyl]amino]propyl]carbamate
CID 111885811
2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-(3-methylbutyl)guanidine
CID 110979385
2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111971083
tert-butyl N-[3-[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111886369
1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine
CID 111971648
methyl 2-methyl-3-[[N'-methyl-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamimidoyl]amino]propanoate;hydroiodide
CID 111887494
tert-butyl N-[2-[[N-[4-(2-methoxyethoxy)butyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111885517
ethyl 4-[[N'-methyl-N-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]butanoate
CID 111971352

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[N'-methyl-N-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[3-[[N'-methyl-N-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide (CID 111886288) is tert-butyl N-[3-[[N'-methyl-N-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[3-[[N'-methyl-N-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[3-[[N'-methyl-N-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide is C/N=C(/NCCCNC(=O)OC(C)(C)C)NCCOCCC(C)C.I.
What is the InChIKey of tert-butyl N-[3-[[N'-methyl-N-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide?
The InChIKey is RDQXWUJPANPPNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36N4O3.HI/c1-14(2)8-12-23-13-11-20-15(18-6)19-9-7-10-21-16(22)24-17(3,4)5;/h14H,7-13H2,1-6H3,(H,21,22)(H2,18,19,20);1H.
What are the key properties of tert-butyl N-[3-[[N'-methyl-N-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide?
tert-butyl N-[3-[[N'-methyl-N-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide has a molecular weight of 472.41 g/mol, XLogP of 2.75, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[N'-methyl-N-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide is sourced from PubChem (CID 111886288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).