tert-butyl N-[2-[[N'-[2-(1,3-benzodioxol-5-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate

C19H30N4O4 — CID 111380547

IUPACtert-butyl N-[2-[[N'-[2-(1,3-benzodioxol-5-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate
SMILESCCN/C(=N\CCc1ccc2c(c1)OCO2)NCCNC(=O)OC(C)(C)C
InChIInChI=1S/C19H30N4O4/c1-5-20-17(22-10-11-23-18(24)27-19(2,3)4)21-9-8-14-6-7-15-16(12-14)26-13-25-15/h6-7,12H,5,8-11,13H2,1-4H3,(H,23,24)(H2,20,21,22)
InChIKeyKUSPVSYAXMVVAJ-UHFFFAOYSA-N
MW378.47 g/mol
LogP2.04
Rot. Bonds7

About tert-butyl N-[2-[[N'-[2-(1,3-benzodioxol-5-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate

tert-butyl N-[2-[[N'-[2-(1,3-benzodioxol-5-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate (PubChem CID 111380547) has the molecular formula C19H30N4O4 and a molecular weight of 378.47 g/mol. Its IUPAC name is tert-butyl N-[2-[[N'-[2-(1,3-benzodioxol-5-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[N'-[2-(1,3-benzodioxol-5-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate
PubChem CID111380547
Molecular FormulaC19H30N4O4
Molecular Weight378.47 g/mol
Exact Mass378.23
IUPAC Nametert-butyl N-[2-[[N'-[2-(1,3-benzodioxol-5-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate
SMILESCCN/C(=N\CCc1ccc2c(c1)OCO2)NCCNC(=O)OC(C)(C)C
InChIInChI=1S/C19H30N4O4/c1-5-20-17(22-10-11-23-18(24)27-19(2,3)4)21-9-8-14-6-7-15-16(12-14)26-13-25-15/h6-7,12H,5,8-11,13H2,1-4H3,(H,23,24)(H2,20,21,22)
InChIKeyKUSPVSYAXMVVAJ-UHFFFAOYSA-N
XLogP2.04
TPSA93.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[N'-[2-(1,3-benzodioxol-5-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111380988
tert-butyl N-[3-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111843349
N-[2-[[N'-[2-(1,3-benzodioxol-5-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111379982
tert-butyl N-[2-[[N-ethyl-N'-[2-(3-fluorophenyl)ethyl]carbamimidoyl]amino]ethyl]carbamate
CID 111396127
N-[2-[[N'-[2-(1,3-benzodioxol-5-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-3-methylbenzamide
CID 111379965
tert-butyl N-[2-[[N'-[2-(4-acetamidophenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate
CID 111885151
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[2-[methyl(propan-2-yl)amino]ethyl]guanidine
CID 111380429
tert-butyl N-[2-[[N'-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate
CID 111885183
2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-ethyl-3-prop-2-enylguanidine
CID 136925978
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-(2-sulfamoylethyl)guanidine
CID 111381039
2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111379294
2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-ethyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
CID 111379156

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[N'-[2-(1,3-benzodioxol-5-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[N'-[2-(1,3-benzodioxol-5-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate (CID 111380547) is tert-butyl N-[2-[[N'-[2-(1,3-benzodioxol-5-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[N'-[2-(1,3-benzodioxol-5-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[N'-[2-(1,3-benzodioxol-5-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate is CCN/C(=N\CCc1ccc2c(c1)OCO2)NCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[[N'-[2-(1,3-benzodioxol-5-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate?
The InChIKey is KUSPVSYAXMVVAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O4/c1-5-20-17(22-10-11-23-18(24)27-19(2,3)4)21-9-8-14-6-7-15-16(12-14)26-13-25-15/h6-7,12H,5,8-11,13H2,1-4H3,(H,23,24)(H2,20,21,22).
What are the key properties of tert-butyl N-[2-[[N'-[2-(1,3-benzodioxol-5-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate?
tert-butyl N-[2-[[N'-[2-(1,3-benzodioxol-5-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate has a molecular weight of 378.47 g/mol, XLogP of 2.04, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[N'-[2-(1,3-benzodioxol-5-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate is sourced from PubChem (CID 111380547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).