tert-butyl N-[2-[[N-[2-(3,5-dimethylphenoxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate

C19H32N4O3 — CID 111883609

IUPACtert-butyl N-[2-[[N-[2-(3,5-dimethylphenoxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
SMILESC/N=C(\NCCNC(=O)OC(C)(C)C)NCCOc1cc(C)cc(C)c1
InChIInChI=1S/C19H32N4O3/c1-14-11-15(2)13-16(12-14)25-10-9-22-17(20-6)21-7-8-23-18(24)26-19(3,4)5/h11-13H,7-10H2,1-6H3,(H,23,24)(H2,20,21,22)
InChIKeyKGDUFENMYRBWHW-UHFFFAOYSA-N
MW364.49 g/mol
LogP2.37
Rot. Bonds7

About tert-butyl N-[2-[[N-[2-(3,5-dimethylphenoxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate

tert-butyl N-[2-[[N-[2-(3,5-dimethylphenoxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate (PubChem CID 111883609) has the molecular formula C19H32N4O3 and a molecular weight of 364.49 g/mol. Its IUPAC name is tert-butyl N-[2-[[N-[2-(3,5-dimethylphenoxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[N-[2-(3,5-dimethylphenoxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
PubChem CID111883609
Molecular FormulaC19H32N4O3
Molecular Weight364.49 g/mol
Exact Mass364.25
IUPAC Nametert-butyl N-[2-[[N-[2-(3,5-dimethylphenoxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
SMILESC/N=C(\NCCNC(=O)OC(C)(C)C)NCCOc1cc(C)cc(C)c1
InChIInChI=1S/C19H32N4O3/c1-14-11-15(2)13-16(12-14)25-10-9-22-17(20-6)21-7-8-23-18(24)26-19(3,4)5/h11-13H,7-10H2,1-6H3,(H,23,24)(H2,20,21,22)
InChIKeyKGDUFENMYRBWHW-UHFFFAOYSA-N
XLogP2.37
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 52.37
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'}

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Related Compounds

tert-butyl N-[2-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]ethyl]carbamate
CID 111006689
1-[2-(3,5-dimethylphenoxy)ethyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 110939214
tert-butyl N-[2-[[N-[2-(3-acetamidophenoxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111884423
1-[2-(3,5-dimethylphenoxy)ethyl]-2,3-dimethylguanidine;hydroiodide
CID 110917591
tert-butyl N-[2-[[N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111883912
tert-butyl N-[3-[[N-[3-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111887325
tert-butyl N-[2-(4-methylphenoxy)ethyl]carbamate;ethane
CID 153377794
1-[2-(3,5-dimethylphenoxy)ethyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111962696
tert-butyl N-[2-[[N-[(3-butoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111884777
dimethyl 5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzene-1,3-dicarboxylate
CID 58604122
tert-butyl N-[2-[[N-[2-(2-methoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111883818
tert-butyl N-[2-[4-(4-aminophenyl)phenoxy]ethyl]carbamate
CID 139950416

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[N-[2-(3,5-dimethylphenoxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[N-[2-(3,5-dimethylphenoxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate (CID 111883609) is tert-butyl N-[2-[[N-[2-(3,5-dimethylphenoxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[N-[2-(3,5-dimethylphenoxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[N-[2-(3,5-dimethylphenoxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate is C/N=C(\NCCNC(=O)OC(C)(C)C)NCCOc1cc(C)cc(C)c1.
What is the InChIKey of tert-butyl N-[2-[[N-[2-(3,5-dimethylphenoxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate?
The InChIKey is KGDUFENMYRBWHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O3/c1-14-11-15(2)13-16(12-14)25-10-9-22-17(20-6)21-7-8-23-18(24)26-19(3,4)5/h11-13H,7-10H2,1-6H3,(H,23,24)(H2,20,21,22).
What are the key properties of tert-butyl N-[2-[[N-[2-(3,5-dimethylphenoxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate?
tert-butyl N-[2-[[N-[2-(3,5-dimethylphenoxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate has a molecular weight of 364.49 g/mol, XLogP of 2.37, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[N-[2-(3,5-dimethylphenoxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate is sourced from PubChem (CID 111883609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).