tert-butyl N-[2-[[N'-methyl-N-(3,4,5-trimethoxyphenyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate

C21H36N4O5 — CID 109391490

IUPACtert-butyl N-[2-[[N'-methyl-N-(3,4,5-trimethoxyphenyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate
SMILESCCCN(CCN/C(=N\C)Nc1cc(OC)c(OC)c(OC)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H36N4O5/c1-9-11-25(20(26)30-21(2,3)4)12-10-23-19(22-5)24-15-13-16(27-6)18(29-8)17(14-15)28-7/h13-14H,9-12H2,1-8H3,(H2,22,23,24)
InChIKeyWISFNBNEGZIXTO-UHFFFAOYSA-N
MW424.54 g/mol
LogP3.35
Rot. Bonds9

About tert-butyl N-[2-[[N'-methyl-N-(3,4,5-trimethoxyphenyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate

tert-butyl N-[2-[[N'-methyl-N-(3,4,5-trimethoxyphenyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate (PubChem CID 109391490) has the molecular formula C21H36N4O5 and a molecular weight of 424.54 g/mol. Its IUPAC name is tert-butyl N-[2-[[N'-methyl-N-(3,4,5-trimethoxyphenyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[N'-methyl-N-(3,4,5-trimethoxyphenyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate
PubChem CID109391490
Molecular FormulaC21H36N4O5
Molecular Weight424.54 g/mol
Exact Mass424.27
IUPAC Nametert-butyl N-[2-[[N'-methyl-N-(3,4,5-trimethoxyphenyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate
SMILESCCCN(CCN/C(=N\C)Nc1cc(OC)c(OC)c(OC)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H36N4O5/c1-9-11-25(20(26)30-21(2,3)4)12-10-23-19(22-5)24-15-13-16(27-6)18(29-8)17(14-15)28-7/h13-14H,9-12H2,1-8H3,(H2,22,23,24)
InChIKeyWISFNBNEGZIXTO-UHFFFAOYSA-N
XLogP3.35
TPSA93.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'-methyl-N-prop-2-enylcarbamimidoyl)amino]ethyl]-N-propylcarbamate
CID 109391260
tert-butyl N-[2-[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate
CID 109391928
tert-butyl N-[2-[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]ethyl]-N-propylcarbamate
CID 109396585
tert-butyl N-[2-[(N'-methylcarbamimidoyl)amino]ethyl]-N-propylcarbamate
CID 109377416
tert-butyl N-[2-[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-propylcarbamate
CID 109396255
tert-butyl N-(2-aminoethyl)-N-[(3,4,5-trimethoxyphenyl)carbamoyl]carbamate
CID 108866806
1-(2-cyclopropylethyl)-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide
CID 111792516
tert-butyl N-[2-[[N'-methyl-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]-N-propylcarbamate
CID 109393236
N-(2-methoxyethyl)-2-[[N'-methyl-N-(3,4,5-trimethoxyphenyl)carbamimidoyl]amino]acetamide
CID 111146228
N-cyclopropyl-4-[[N'-methyl-N-(3,4,5-trimethoxyphenyl)carbamimidoyl]amino]butanamide
CID 111146206
tert-butyl N-[2-[[N-[1-(2,2-difluoroethyl)piperidin-4-yl]-N'-methylcarbamimidoyl]amino]ethyl]-N-propylcarbamate
CID 109394972

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[N'-methyl-N-(3,4,5-trimethoxyphenyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate?
The IUPAC name of tert-butyl N-[2-[[N'-methyl-N-(3,4,5-trimethoxyphenyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate (CID 109391490) is tert-butyl N-[2-[[N'-methyl-N-(3,4,5-trimethoxyphenyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[[N'-methyl-N-(3,4,5-trimethoxyphenyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate?
The canonical SMILES for tert-butyl N-[2-[[N'-methyl-N-(3,4,5-trimethoxyphenyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate is CCCN(CCN/C(=N\C)Nc1cc(OC)c(OC)c(OC)c1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[[N'-methyl-N-(3,4,5-trimethoxyphenyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate?
The InChIKey is WISFNBNEGZIXTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O5/c1-9-11-25(20(26)30-21(2,3)4)12-10-23-19(22-5)24-15-13-16(27-6)18(29-8)17(14-15)28-7/h13-14H,9-12H2,1-8H3,(H2,22,23,24).
What are the key properties of tert-butyl N-[2-[[N'-methyl-N-(3,4,5-trimethoxyphenyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate?
tert-butyl N-[2-[[N'-methyl-N-(3,4,5-trimethoxyphenyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate has a molecular weight of 424.54 g/mol, XLogP of 3.35, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[N'-methyl-N-(3,4,5-trimethoxyphenyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate is sourced from PubChem (CID 109391490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).