tert-butyl N-[1-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]-2-methylpropan-2-yl]carbamate

C17H35N5O3 — CID 111776144

IUPACtert-butyl N-[1-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]-2-methylpropan-2-yl]carbamate
SMILESC/N=C(\NCC(=O)NC(C)(C)C)NCC(C)(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H35N5O3/c1-15(2,3)21-12(23)10-19-13(18-9)20-11-17(7,8)22-14(24)25-16(4,5)6/h10-11H2,1-9H3,(H,21,23)(H,22,24)(H2,18,19,20)
InChIKeyJWPRVEWTFLDSQF-UHFFFAOYSA-N
MW357.50 g/mol
LogP1.37
Rot. Bonds5

About tert-butyl N-[1-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]-2-methylpropan-2-yl]carbamate

tert-butyl N-[1-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]-2-methylpropan-2-yl]carbamate (PubChem CID 111776144) has the molecular formula C17H35N5O3 and a molecular weight of 357.50 g/mol. Its IUPAC name is tert-butyl N-[1-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]-2-methylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]-2-methylpropan-2-yl]carbamate
PubChem CID111776144
Molecular FormulaC17H35N5O3
Molecular Weight357.50 g/mol
Exact Mass357.27
IUPAC Nametert-butyl N-[1-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]-2-methylpropan-2-yl]carbamate
SMILESC/N=C(\NCC(=O)NC(C)(C)C)NCC(C)(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H35N5O3/c1-15(2,3)21-12(23)10-19-13(18-9)20-11-17(7,8)22-14(24)25-16(4,5)6/h10-11H2,1-9H3,(H,21,23)(H,22,24)(H2,18,19,20)
InChIKeyJWPRVEWTFLDSQF-UHFFFAOYSA-N
XLogP1.37
TPSA103.85 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 51.37
H-Bond Donors ≤ 54
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-[1-[(N,N'-dimethylcarbamimidoyl)amino]-2-methylpropan-2-yl]carbamate
CID 111498039
N-tert-butyl-2-[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]acetamide
CID 111607489
N-tert-butyl-2-[[N-[2-(dimethylamino)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111383187
N-tert-butyl-2-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]acetamide;hydroiodide
CID 110965911
N-tert-butyl-2-[(N-ethyl-N'-methylcarbamimidoyl)amino]acetamide;hydroiodide
CID 111384012
tert-butyl N-[2-methyl-1-[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]propan-2-yl]carbamate
CID 111774992
tert-butyl N-[2-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate
CID 111385196
N-tert-butyl-2-[(N,N'-dimethylcarbamimidoyl)amino]acetamide
CID 75532327
tert-butyl N-[2-methyl-1-[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]propan-2-yl]carbamate;hydroiodide
CID 111774027
tert-butyl N-[2-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-ethylcarbamate
CID 111385136
methyl 3-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]propanoate
CID 111383586
tert-butyl N-[1-[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-2-methylpropan-2-yl]carbamate;hydroiodide
CID 111773765

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]-2-methylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]-2-methylpropan-2-yl]carbamate (CID 111776144) is tert-butyl N-[1-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]-2-methylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]-2-methylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]-2-methylpropan-2-yl]carbamate is C/N=C(\NCC(=O)NC(C)(C)C)NCC(C)(C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]-2-methylpropan-2-yl]carbamate?
The InChIKey is JWPRVEWTFLDSQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35N5O3/c1-15(2,3)21-12(23)10-19-13(18-9)20-11-17(7,8)22-14(24)25-16(4,5)6/h10-11H2,1-9H3,(H,21,23)(H,22,24)(H2,18,19,20).
What are the key properties of tert-butyl N-[1-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]-2-methylpropan-2-yl]carbamate?
tert-butyl N-[1-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]-2-methylpropan-2-yl]carbamate has a molecular weight of 357.50 g/mol, XLogP of 1.37, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]-2-methylpropan-2-yl]carbamate is sourced from PubChem (CID 111776144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).