tert-butyl N-[2-[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-N-methylcarbamate

C19H32N4O3 — CID 111251647

IUPACtert-butyl N-[2-[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-N-methylcarbamate
SMILESCCN/C(=N\Cc1cccc(OC)c1)NCCN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C19H32N4O3/c1-7-20-17(22-14-15-9-8-10-16(13-15)25-6)21-11-12-23(5)18(24)26-19(2,3)4/h8-10,13H,7,11-12,14H2,1-6H3,(H2,20,21,22)
InChIKeyQRBYYVDDGALLIY-UHFFFAOYSA-N
MW364.49 g/mol
LogP2.62
Rot. Bonds7

About tert-butyl N-[2-[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-N-methylcarbamate

tert-butyl N-[2-[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-N-methylcarbamate (PubChem CID 111251647) has the molecular formula C19H32N4O3 and a molecular weight of 364.49 g/mol. Its IUPAC name is tert-butyl N-[2-[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-N-methylcarbamate
PubChem CID111251647
Molecular FormulaC19H32N4O3
Molecular Weight364.49 g/mol
Exact Mass364.25
IUPAC Nametert-butyl N-[2-[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-N-methylcarbamate
SMILESCCN/C(=N\Cc1cccc(OC)c1)NCCN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C19H32N4O3/c1-7-20-17(22-14-15-9-8-10-16(13-15)25-6)21-11-12-23(5)18(24)26-19(2,3)4/h8-10,13H,7,11-12,14H2,1-6H3,(H2,20,21,22)
InChIKeyQRBYYVDDGALLIY-UHFFFAOYSA-N
XLogP2.62
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 52.62
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-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide
CID 111250006
N-[2-[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111249191
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-propylguanidine
CID 111225399
1-[2-[butyl(methyl)amino]ethyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111783347
1-ethyl-3-(2-ethylsulfonylethyl)-2-[(3-methoxyphenyl)methyl]guanidine
CID 111250781
1-[7-(dimethylamino)heptyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111251542
tert-butyl N-[2-[[N-ethyl-N'-[2-[3-(methylcarbamoyl)phenyl]ethyl]carbamimidoyl]amino]ethyl]-N-methylcarbamate
CID 111631924
2-[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
CID 111500589
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
CID 111250393
3-[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]-2,2-dimethylpropanamide
CID 111250513
N-[2-[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide
CID 111250826
2-[[N'-[(3-methoxyphenyl)methyl]-N-propylcarbamimidoyl]amino]-N,N-dimethylacetamide
CID 111770013

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-N-methylcarbamate (CID 111251647) is tert-butyl N-[2-[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-N-methylcarbamate is CCN/C(=N\Cc1cccc(OC)c1)NCCN(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-N-methylcarbamate?
The InChIKey is QRBYYVDDGALLIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O3/c1-7-20-17(22-14-15-9-8-10-16(13-15)25-6)21-11-12-23(5)18(24)26-19(2,3)4/h8-10,13H,7,11-12,14H2,1-6H3,(H2,20,21,22).
What are the key properties of tert-butyl N-[2-[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-N-methylcarbamate?
tert-butyl N-[2-[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-N-methylcarbamate has a molecular weight of 364.49 g/mol, XLogP of 2.62, 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-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 111251647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).