2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide

C17H27IN4O3 — CID 111384428

IUPAC2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc2c(c1)OCO2)NCC(=O)NC(C)(C)C.I
InChIInChI=1S/C17H26N4O3.HI/c1-5-18-16(20-10-15(22)21-17(2,3)4)19-9-12-6-7-13-14(8-12)24-11-23-13;/h6-8H,5,9-11H2,1-4H3,(H,21,22)(H2,18,19,20);1H
InChIKeyAOEMTFWDJFMBOL-UHFFFAOYSA-N
MW462.33 g/mol
LogP2.00
Rot. Bonds5

About 2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide

2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide (PubChem CID 111384428) has the molecular formula C17H27IN4O3 and a molecular weight of 462.33 g/mol. Its IUPAC name is 2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide
PubChem CID111384428
Molecular FormulaC17H27IN4O3
Molecular Weight462.33 g/mol
Exact Mass462.11
IUPAC Name2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc2c(c1)OCO2)NCC(=O)NC(C)(C)C.I
InChIInChI=1S/C17H26N4O3.HI/c1-5-18-16(20-10-15(22)21-17(2,3)4)19-9-12-6-7-13-14(8-12)24-11-23-13;/h6-8H,5,9-11H2,1-4H3,(H,21,22)(H2,18,19,20);1H
InChIKeyAOEMTFWDJFMBOL-UHFFFAOYSA-N
XLogP2.00
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.33
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]-N-ethylacetamide;hydroiodide
CID 111843377
2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
CID 111844804
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111846233
3-[[[(1,3-benzodioxol-5-ylmethylamino)-(ethylamino)methylidene]amino]methyl]-N-tert-butylbenzamide;hydroiodide
CID 111844868
2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]-N-(3-fluorophenyl)acetamide;hydroiodide
CID 111846352
2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide
CID 111843523
2-[[N'-[(4-bromophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide
CID 111750012
tert-butyl N-[3-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111843349
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-propylguanidine
CID 111226923
2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 111843728
2-[[N'-[(4-bromophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-tert-butylacetamide
CID 111750013
3-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111845826

Frequently Asked Questions

What is the IUPAC name of 2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide?
The IUPAC name of 2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide (CID 111384428) is 2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide.
What is the SMILES notation for 2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide?
The canonical SMILES for 2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide is CCN/C(=N\Cc1ccc2c(c1)OCO2)NCC(=O)NC(C)(C)C.I.
What is the InChIKey of 2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide?
The InChIKey is AOEMTFWDJFMBOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O3.HI/c1-5-18-16(20-10-15(22)21-17(2,3)4)19-9-12-6-7-13-14(8-12)24-11-23-13;/h6-8H,5,9-11H2,1-4H3,(H,21,22)(H2,18,19,20);1H.
What are the key properties of 2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide?
2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide has a molecular weight of 462.33 g/mol, XLogP of 2.00, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide is sourced from PubChem (CID 111384428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).