tert-butyl 2-[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]acetate;hydroiodide

C17H28IN3O2 — CID 111785322

IUPACtert-butyl 2-[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]acetate;hydroiodide
SMILESC/N=C(\NCC(=O)OC(C)(C)C)NCC(C)c1ccccc1.I
InChIInChI=1S/C17H27N3O2.HI/c1-13(14-9-7-6-8-10-14)11-19-16(18-5)20-12-15(21)22-17(2,3)4;/h6-10,13H,11-12H2,1-5H3,(H2,18,19,20);1H
InChIKeyRZPBIPQOQADPFM-UHFFFAOYSA-N
MW433.33 g/mol
LogP2.91
Rot. Bonds5

About tert-butyl 2-[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]acetate;hydroiodide

tert-butyl 2-[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]acetate;hydroiodide (PubChem CID 111785322) has the molecular formula C17H28IN3O2 and a molecular weight of 433.33 g/mol. Its IUPAC name is tert-butyl 2-[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]acetate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 2-[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]acetate;hydroiodide
PubChem CID111785322
Molecular FormulaC17H28IN3O2
Molecular Weight433.33 g/mol
Exact Mass433.12
IUPAC Nametert-butyl 2-[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]acetate;hydroiodide
SMILESC/N=C(\NCC(=O)OC(C)(C)C)NCC(C)c1ccccc1.I
InChIInChI=1S/C17H27N3O2.HI/c1-13(14-9-7-6-8-10-14)11-19-16(18-5)20-12-15(21)22-17(2,3)4;/h6-10,13H,11-12H2,1-5H3,(H2,18,19,20);1H
InChIKeyRZPBIPQOQADPFM-UHFFFAOYSA-N
XLogP2.91
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.33
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 2-[[N'-methyl-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]acetate;hydroiodide
CID 111786246
tert-butyl N-[2-[[N'-methyl-N-[2-(3-methylphenyl)propyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111660130
1-benzyl-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide
CID 110953981
tert-butyl 2-[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]acetate
CID 111782214
1-(2-methoxy-2-phenylethyl)-2-methyl-3-(2-phenylpropyl)guanidine
CID 111342891
1-[2-(2-methoxyphenyl)propyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111342342
1-benzyl-2-methyl-3-(2-phenylpropyl)guanidine
CID 110953982
ethyl 4-[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]butanoate
CID 111342173
1-[[2-(methoxymethyl)phenyl]methyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111342922
1-(2-ethylsulfonylethyl)-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111343040
tert-butyl 2-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]acetate;hydroiodide
CID 111781973
N-tert-butyl-2-[[N'-methyl-N-(3-phenylbutyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111383398

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]acetate;hydroiodide?
The IUPAC name of tert-butyl 2-[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]acetate;hydroiodide (CID 111785322) is tert-butyl 2-[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]acetate;hydroiodide.
What is the SMILES notation for tert-butyl 2-[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]acetate;hydroiodide?
The canonical SMILES for tert-butyl 2-[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]acetate;hydroiodide is C/N=C(\NCC(=O)OC(C)(C)C)NCC(C)c1ccccc1.I.
What is the InChIKey of tert-butyl 2-[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]acetate;hydroiodide?
The InChIKey is RZPBIPQOQADPFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2.HI/c1-13(14-9-7-6-8-10-14)11-19-16(18-5)20-12-15(21)22-17(2,3)4;/h6-10,13H,11-12H2,1-5H3,(H2,18,19,20);1H.
What are the key properties of tert-butyl 2-[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]acetate;hydroiodide?
tert-butyl 2-[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]acetate;hydroiodide has a molecular weight of 433.33 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]acetate;hydroiodide is sourced from PubChem (CID 111785322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).