N-[2-[[N'-[2-(1,3-benzodioxol-5-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide

C18H27IN4O3 — CID 111379982

IUPACN-[2-[[N'-[2-(1,3-benzodioxol-5-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
SMILESCCN/C(=N\CCc1ccc2c(c1)OCO2)NCCNC(=O)C1CC1.I
InChIInChI=1S/C18H26N4O3.HI/c1-2-19-18(22-10-9-20-17(23)14-4-5-14)21-8-7-13-3-6-15-16(11-13)25-12-24-15;/h3,6,11,14H,2,4-5,7-10,12H2,1H3,(H,20,23)(H2,19,21,22);1H
InChIKeyPPDQZVKAEZCGMR-UHFFFAOYSA-N
MW474.34 g/mol
LogP1.66
Rot. Bonds8

About N-[2-[[N'-[2-(1,3-benzodioxol-5-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide

N-[2-[[N'-[2-(1,3-benzodioxol-5-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide (PubChem CID 111379982) has the molecular formula C18H27IN4O3 and a molecular weight of 474.34 g/mol. Its IUPAC name is N-[2-[[N'-[2-(1,3-benzodioxol-5-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[N'-[2-(1,3-benzodioxol-5-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
PubChem CID111379982
Molecular FormulaC18H27IN4O3
Molecular Weight474.34 g/mol
Exact Mass474.11
IUPAC NameN-[2-[[N'-[2-(1,3-benzodioxol-5-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
SMILESCCN/C(=N\CCc1ccc2c(c1)OCO2)NCCNC(=O)C1CC1.I
InChIInChI=1S/C18H26N4O3.HI/c1-2-19-18(22-10-9-20-17(23)14-4-5-14)21-8-7-13-3-6-15-16(11-13)25-12-24-15;/h3,6,11,14H,2,4-5,7-10,12H2,1H3,(H,20,23)(H2,19,21,22);1H
InChIKeyPPDQZVKAEZCGMR-UHFFFAOYSA-N
XLogP1.66
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.34
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'iodine', '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-[2-[[N'-[2-(1,3-benzodioxol-5-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate
CID 111380547
N-[2-[[N'-[2-(1,3-benzodioxol-5-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-3-methylbenzamide
CID 111379965
N-[2-[[N'-[3-[4-(dimethylamino)phenyl]propyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111927463
2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-ethyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
CID 111379156
2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111379294
N-[2-[[N-ethyl-N'-[2-(3-methoxyphenyl)ethyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111928198
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(cyclopropylmethyl)-3-ethylguanidine
CID 111380131
2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-ethyl-3-prop-2-enylguanidine
CID 136925978
N-[2-[[N'-[2-(2-chlorophenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111882268
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[2-(cyclobutylmethylsulfamoyl)ethyl]-3-ethylguanidine;hydroiodide
CID 111786484
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide
CID 111379546

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N'-[2-(1,3-benzodioxol-5-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide?
The IUPAC name of N-[2-[[N'-[2-(1,3-benzodioxol-5-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide (CID 111379982) is N-[2-[[N'-[2-(1,3-benzodioxol-5-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide.
What is the SMILES notation for N-[2-[[N'-[2-(1,3-benzodioxol-5-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide?
The canonical SMILES for N-[2-[[N'-[2-(1,3-benzodioxol-5-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide is CCN/C(=N\CCc1ccc2c(c1)OCO2)NCCNC(=O)C1CC1.I.
What is the InChIKey of N-[2-[[N'-[2-(1,3-benzodioxol-5-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide?
The InChIKey is PPDQZVKAEZCGMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O3.HI/c1-2-19-18(22-10-9-20-17(23)14-4-5-14)21-8-7-13-3-6-15-16(11-13)25-12-24-15;/h3,6,11,14H,2,4-5,7-10,12H2,1H3,(H,20,23)(H2,19,21,22);1H.
What are the key properties of N-[2-[[N'-[2-(1,3-benzodioxol-5-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide?
N-[2-[[N'-[2-(1,3-benzodioxol-5-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide has a molecular weight of 474.34 g/mol, XLogP of 1.66, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N'-[2-(1,3-benzodioxol-5-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide is sourced from PubChem (CID 111379982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).