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

C16H33N5O3 — CID 111385196

IUPACtert-butyl N-[2-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate
SMILESC/N=C(/NCCN(C)C(=O)OC(C)(C)C)NCC(=O)NC(C)(C)C
InChIInChI=1S/C16H33N5O3/c1-15(2,3)20-12(22)11-19-13(17-7)18-9-10-21(8)14(23)24-16(4,5)6/h9-11H2,1-8H3,(H,20,22)(H2,17,18,19)
InChIKeyGAZPCKHHWJDXSM-UHFFFAOYSA-N
MW343.47 g/mol
LogP0.93
Rot. Bonds5

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

tert-butyl N-[2-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate (PubChem CID 111385196) has the molecular formula C16H33N5O3 and a molecular weight of 343.47 g/mol. Its IUPAC name is tert-butyl N-[2-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate
PubChem CID111385196
Molecular FormulaC16H33N5O3
Molecular Weight343.47 g/mol
Exact Mass343.26
IUPAC Nametert-butyl N-[2-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate
SMILESC/N=C(/NCCN(C)C(=O)OC(C)(C)C)NCC(=O)NC(C)(C)C
InChIInChI=1S/C16H33N5O3/c1-15(2,3)20-12(22)11-19-13(17-7)18-9-10-21(8)14(23)24-16(4,5)6/h9-11H2,1-8H3,(H,20,22)(H2,17,18,19)
InChIKeyGAZPCKHHWJDXSM-UHFFFAOYSA-N
XLogP0.93
TPSA95.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 50.93
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-ethylcarbamate
CID 111385136
tert-butyl N-[2-[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate
CID 111406449
tert-butyl N-[2-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide
CID 111691913
N-tert-butyl-2-[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111248158
tert-butyl N-[1-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]-2-methylpropan-2-yl]carbamate
CID 111776144
N-tert-butyl-2-[[N-[2-[ethyl(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111384763
methyl 3-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]propanoate
CID 111383586
N-tert-butyl-2-[(N-butyl-N'-methylcarbamimidoyl)amino]acetamide
CID 111149820
tert-butyl N-methyl-N-[2-[[N'-methyl-N-(4-methylcyclohexyl)carbamimidoyl]amino]ethyl]carbamate
CID 111256095
tert-butyl N-methyl-N-[2-[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111320565
methyl 3-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide
CID 111383585
N-tert-butyl-2-[[N-[2-[cyclopropyl(ethyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111384341

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate (CID 111385196) is tert-butyl N-[2-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate is C/N=C(/NCCN(C)C(=O)OC(C)(C)C)NCC(=O)NC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate?
The InChIKey is GAZPCKHHWJDXSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33N5O3/c1-15(2,3)20-12(22)11-19-13(17-7)18-9-10-21(8)14(23)24-16(4,5)6/h9-11H2,1-8H3,(H,20,22)(H2,17,18,19).
What are the key properties of tert-butyl N-[2-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate?
tert-butyl N-[2-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate has a molecular weight of 343.47 g/mol, XLogP of 0.93, 5 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-methylcarbamate is sourced from PubChem (CID 111385196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).