tert-butyl N-[2-[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate

C17H30N4O2S — CID 109391928

IUPACtert-butyl N-[2-[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate
SMILESCCCN(CCN/C(=N\C)NCc1cccs1)C(=O)OC(C)(C)C
InChIInChI=1S/C17H30N4O2S/c1-6-10-21(16(22)23-17(2,3)4)11-9-19-15(18-5)20-13-14-8-7-12-24-14/h7-8,12H,6,9-11,13H2,1-5H3,(H2,18,19,20)
InChIKeyILIOVGVFOBDWCT-UHFFFAOYSA-N
MW354.52 g/mol
LogP3.06
Rot. Bonds7

About tert-butyl N-[2-[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate

tert-butyl N-[2-[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate (PubChem CID 109391928) has the molecular formula C17H30N4O2S and a molecular weight of 354.52 g/mol. Its IUPAC name is tert-butyl N-[2-[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate
PubChem CID109391928
Molecular FormulaC17H30N4O2S
Molecular Weight354.52 g/mol
Exact Mass354.21
IUPAC Nametert-butyl N-[2-[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate
SMILESCCCN(CCN/C(=N\C)NCc1cccs1)C(=O)OC(C)(C)C
InChIInChI=1S/C17H30N4O2S/c1-6-10-21(16(22)23-17(2,3)4)11-9-19-15(18-5)20-13-14-8-7-12-24-14/h7-8,12H,6,9-11,13H2,1-5H3,(H2,18,19,20)
InChIKeyILIOVGVFOBDWCT-UHFFFAOYSA-N
XLogP3.06
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.52
LogP ≤ 53.06
H-Bond Donors ≤ 52
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'-methyl-N-propylcarbamimidoyl)amino]ethyl]-N-propylcarbamate;hydroiodide
CID 109391805
tert-butyl N-[2-[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-propylcarbamate
CID 109396255
tert-butyl N-[2-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]ethyl]-N-propylcarbamate
CID 109391260
tert-butyl N-[2-[[N'-methyl-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]-N-propylcarbamate
CID 109393236
1-[2-[butyl(methyl)amino]ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111783491
2-methyl-1-[2-[methyl(propan-2-yl)amino]ethyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111259559
tert-butyl N-[2-[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]ethyl]-N-propylcarbamate
CID 109396585
tert-butyl N-[2-[[N'-methyl-N-(3,4,5-trimethoxyphenyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate
CID 109391490
tert-butyl N-ethyl-N-[2-[[N'-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]ethyl]carbamate
CID 111552745
tert-butyl N-[2-[(N'-methylcarbamimidoyl)amino]ethyl]-N-propylcarbamate
CID 109377416
2-methyl-1-[2-(N-methylanilino)ethyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111259271
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'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate?
The IUPAC name of tert-butyl N-[2-[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate (CID 109391928) is tert-butyl N-[2-[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate?
The canonical SMILES for tert-butyl N-[2-[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate is CCCN(CCN/C(=N\C)NCc1cccs1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate?
The InChIKey is ILIOVGVFOBDWCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O2S/c1-6-10-21(16(22)23-17(2,3)4)11-9-19-15(18-5)20-13-14-8-7-12-24-14/h7-8,12H,6,9-11,13H2,1-5H3,(H2,18,19,20).
What are the key properties of tert-butyl N-[2-[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate?
tert-butyl N-[2-[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate has a molecular weight of 354.52 g/mol, XLogP of 3.06, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate is sourced from PubChem (CID 109391928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).