tert-butyl N-[2-[[N-[2-(3-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide

C17H28ClIN4O2 — CID 111358247

IUPACtert-butyl N-[2-[[N-[2-(3-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
SMILESC/N=C(\NCCNC(=O)OC(C)(C)C)NCCc1cccc(Cl)c1.I
InChIInChI=1S/C17H27ClN4O2.HI/c1-17(2,3)24-16(23)22-11-10-21-15(19-4)20-9-8-13-6-5-7-14(18)12-13;/h5-7,12H,8-11H2,1-4H3,(H,22,23)(H2,19,20,21);1H
InChIKeyVBIYNLFVKVDSEI-UHFFFAOYSA-N
MW482.79 g/mol
LogP3.19
Rot. Bonds6

About tert-butyl N-[2-[[N-[2-(3-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide

tert-butyl N-[2-[[N-[2-(3-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide (PubChem CID 111358247) has the molecular formula C17H28ClIN4O2 and a molecular weight of 482.79 g/mol. Its IUPAC name is tert-butyl N-[2-[[N-[2-(3-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[2-[[N-[2-(3-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
PubChem CID111358247
Molecular FormulaC17H28ClIN4O2
Molecular Weight482.79 g/mol
Exact Mass482.09
IUPAC Nametert-butyl N-[2-[[N-[2-(3-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
SMILESC/N=C(\NCCNC(=O)OC(C)(C)C)NCCc1cccc(Cl)c1.I
InChIInChI=1S/C17H27ClN4O2.HI/c1-17(2,3)24-16(23)22-11-10-21-15(19-4)20-9-8-13-6-5-7-14(18)12-13;/h5-7,12H,8-11H2,1-4H3,(H,22,23)(H2,19,20,21);1H
InChIKeyVBIYNLFVKVDSEI-UHFFFAOYSA-N
XLogP3.19
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.79
LogP ≤ 53.19
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-[3-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide
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tert-butyl N-[3-[[N-[2-[3-(dimethylcarbamoyl)phenyl]ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
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tert-butyl N-[2-[[N-[(3-bromophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
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tert-butyl N-[2-[[N-[(3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111877636
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
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tert-butyl N-[2-[[N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[N-[2-(3-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[2-[[N-[2-(3-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide (CID 111358247) is tert-butyl N-[2-[[N-[2-(3-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[2-[[N-[2-(3-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[2-[[N-[2-(3-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide is C/N=C(\NCCNC(=O)OC(C)(C)C)NCCc1cccc(Cl)c1.I.
What is the InChIKey of tert-butyl N-[2-[[N-[2-(3-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide?
The InChIKey is VBIYNLFVKVDSEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN4O2.HI/c1-17(2,3)24-16(23)22-11-10-21-15(19-4)20-9-8-13-6-5-7-14(18)12-13;/h5-7,12H,8-11H2,1-4H3,(H,22,23)(H2,19,20,21);1H.
What are the key properties of tert-butyl N-[2-[[N-[2-(3-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide?
tert-butyl N-[2-[[N-[2-(3-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide has a molecular weight of 482.79 g/mol, XLogP of 3.19, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[N-[2-(3-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide is sourced from PubChem (CID 111358247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).