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

C17H29IN4O2 — CID 111136274

IUPACtert-butyl N-[2-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide
SMILESC/N=C(\NCCNC(=O)OC(C)(C)C)NCCc1ccccc1.I
InChIInChI=1S/C17H28N4O2.HI/c1-17(2,3)23-16(22)21-13-12-20-15(18-4)19-11-10-14-8-6-5-7-9-14;/h5-9H,10-13H2,1-4H3,(H,21,22)(H2,18,19,20);1H
InChIKeyVFIXEICGDNSPON-UHFFFAOYSA-N
MW448.35 g/mol
LogP2.54
Rot. Bonds6

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

tert-butyl N-[2-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide (PubChem CID 111136274) has the molecular formula C17H29IN4O2 and a molecular weight of 448.35 g/mol. Its IUPAC name is tert-butyl N-[2-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[2-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide
PubChem CID111136274
Molecular FormulaC17H29IN4O2
Molecular Weight448.35 g/mol
Exact Mass448.13
IUPAC Nametert-butyl N-[2-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide
SMILESC/N=C(\NCCNC(=O)OC(C)(C)C)NCCc1ccccc1.I
InChIInChI=1S/C17H28N4O2.HI/c1-17(2,3)23-16(22)21-13-12-20-15(18-4)19-11-10-14-8-6-5-7-9-14;/h5-9H,10-13H2,1-4H3,(H,21,22)(H2,18,19,20);1H
InChIKeyVFIXEICGDNSPON-UHFFFAOYSA-N
XLogP2.54
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.35
LogP ≤ 52.54
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

tert-butyl N-[3-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111134350
tert-butyl N-[2-[[N-[2-(3-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111358247
tert-butyl N-(2-phenylethyl)carbamate;ethane
CID 177159157
tert-butyl N-[3-[(N-benzyl-N'-methylcarbamimidoyl)amino]propyl]carbamate
CID 110954938
tert-butyl N-[3-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111394726
tert-butyl N-[2-[[N-[2-(2,6-difluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111885554
tert-butyl N-[3-[[N-[2-[4-(dimethylamino)phenyl]ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111887074
tert-butyl N-[2-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]ethyl]carbamate
CID 111006689
tert-butyl N-[2-[[N-[2-(dimethylamino)-3-phenylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111884968
N-[2-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111136020
tert-butyl 2-[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]acetate
CID 111782214
tert-butyl N-[2-[[N-[3-[benzyl(methyl)amino]butyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[2-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide (CID 111136274) is tert-butyl N-[2-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[2-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[2-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide is C/N=C(\NCCNC(=O)OC(C)(C)C)NCCc1ccccc1.I.
What is the InChIKey of tert-butyl N-[2-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide?
The InChIKey is VFIXEICGDNSPON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2.HI/c1-17(2,3)23-16(22)21-13-12-20-15(18-4)19-11-10-14-8-6-5-7-9-14;/h5-9H,10-13H2,1-4H3,(H,21,22)(H2,18,19,20);1H.
What are the key properties of tert-butyl N-[2-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide?
tert-butyl N-[2-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide has a molecular weight of 448.35 g/mol, XLogP of 2.54, 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'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide is sourced from PubChem (CID 111136274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).