tert-butyl N-[2-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-ethylcarbamate

C17H35N5O3 — CID 111385136

IUPACtert-butyl N-[2-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-ethylcarbamate
SMILESCCN(CCN/C(=N/C)NCC(=O)NC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H35N5O3/c1-9-22(15(24)25-17(5,6)7)11-10-19-14(18-8)20-12-13(23)21-16(2,3)4/h9-12H2,1-8H3,(H,21,23)(H2,18,19,20)
InChIKeyOWVGETODIWFIPH-UHFFFAOYSA-N
MW357.50 g/mol
LogP1.32
Rot. Bonds6

About tert-butyl N-[2-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-ethylcarbamate

tert-butyl N-[2-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-ethylcarbamate (PubChem CID 111385136) has the molecular formula C17H35N5O3 and a molecular weight of 357.50 g/mol. Its IUPAC name is tert-butyl N-[2-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-ethylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-ethylcarbamate
PubChem CID111385136
Molecular FormulaC17H35N5O3
Molecular Weight357.50 g/mol
Exact Mass357.27
IUPAC Nametert-butyl N-[2-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-ethylcarbamate
SMILESCCN(CCN/C(=N/C)NCC(=O)NC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H35N5O3/c1-9-22(15(24)25-17(5,6)7)11-10-19-14(18-8)20-12-13(23)21-16(2,3)4/h9-12H2,1-8H3,(H,21,23)(H2,18,19,20)
InChIKeyOWVGETODIWFIPH-UHFFFAOYSA-N
XLogP1.32
TPSA95.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate
CID 111385196
tert-butyl N-ethyl-N-[2-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]ethyl]carbamate;hydroiodide
CID 110982138
N-tert-butyl-2-[[N-[2-[ethyl(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111384763
tert-butyl N-[2-[(N'-methyl-N-propylcarbamimidoyl)amino]ethyl]-N-propylcarbamate;hydroiodide
CID 109391805
N-tert-butyl-2-[[N-[2-[cyclopropyl(ethyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111384341
N-tert-butyl-2-[(N-butyl-N'-methylcarbamimidoyl)amino]acetamide
CID 111149820
N-tert-butyl-2-[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111248158
tert-butyl N-[2-[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-ethylcarbamate
CID 109431281
tert-butyl N-[2-[[N-[[1-(dimethylcarbamoyl)cyclopentyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-ethylcarbamate;hydroiodide
CID 111570756
N-tert-butyl-2-[(N'-methyl-N-pentylcarbamimidoyl)amino]acetamide
CID 111128589
tert-butyl N-[2-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]ethyl]-N-propylcarbamate
CID 109391260
tert-butyl N-ethyl-N-[2-[[N-[2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111355937

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-ethylcarbamate?
The IUPAC name of tert-butyl N-[2-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-ethylcarbamate (CID 111385136) is tert-butyl N-[2-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-ethylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-ethylcarbamate?
The canonical SMILES for tert-butyl N-[2-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-ethylcarbamate is CCN(CCN/C(=N/C)NCC(=O)NC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-ethylcarbamate?
The InChIKey is OWVGETODIWFIPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35N5O3/c1-9-22(15(24)25-17(5,6)7)11-10-19-14(18-8)20-12-13(23)21-16(2,3)4/h9-12H2,1-8H3,(H,21,23)(H2,18,19,20).
What are the key properties of tert-butyl N-[2-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-ethylcarbamate?
tert-butyl N-[2-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-ethylcarbamate has a molecular weight of 357.50 g/mol, XLogP of 1.32, 6 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-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-ethylcarbamate is sourced from PubChem (CID 111385136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).