2-[4-[2-[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]ethyl]phenoxy]-N-cyclopropylacetamide;hydroiodide

C23H35IN4O2 — CID 109444154

IUPAC2-[4-[2-[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]ethyl]phenoxy]-N-cyclopropylacetamide;hydroiodide
SMILESC/N=C(\NCCc1ccc(OCC(=O)NC2CC2)cc1)N1CC2CCCCC2C1.I
InChIInChI=1S/C23H34N4O2.HI/c1-24-23(27-14-18-4-2-3-5-19(18)15-27)25-13-12-17-6-10-21(11-7-17)29-16-22(28)26-20-8-9-20;/h6-7,10-11,18-20H,2-5,8-9,12-16H2,1H3,(H,24,25)(H,26,28);1H
InChIKeySGZYDPBOTFRHTF-UHFFFAOYSA-N
MW526.46 g/mol
LogP3.20
Rot. Bonds7

About 2-[4-[2-[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]ethyl]phenoxy]-N-cyclopropylacetamide;hydroiodide

2-[4-[2-[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]ethyl]phenoxy]-N-cyclopropylacetamide;hydroiodide (PubChem CID 109444154) has the molecular formula C23H35IN4O2 and a molecular weight of 526.46 g/mol. Its IUPAC name is 2-[4-[2-[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]ethyl]phenoxy]-N-cyclopropylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[4-[2-[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]ethyl]phenoxy]-N-cyclopropylacetamide;hydroiodide
PubChem CID109444154
Molecular FormulaC23H35IN4O2
Molecular Weight526.46 g/mol
Exact Mass526.18
IUPAC Name2-[4-[2-[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]ethyl]phenoxy]-N-cyclopropylacetamide;hydroiodide
SMILESC/N=C(\NCCc1ccc(OCC(=O)NC2CC2)cc1)N1CC2CCCCC2C1.I
InChIInChI=1S/C23H34N4O2.HI/c1-24-23(27-14-18-4-2-3-5-19(18)15-27)25-13-12-17-6-10-21(11-7-17)29-16-22(28)26-20-8-9-20;/h6-7,10-11,18-20H,2-5,8-9,12-16H2,1H3,(H,24,25)(H,26,28);1H
InChIKeySGZYDPBOTFRHTF-UHFFFAOYSA-N
XLogP3.20
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.46
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

Analyze 2-[4-[2-[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]ethyl]phenoxy]-N-cyclopropylacetamide;hydroiodide with MolForge

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Related Compounds

N-cyclopropyl-2-[4-[2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
CID 111739039
ethyl 4-[N-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate
CID 111163827
N-cyclopropyl-2-[4-[2-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]phenoxy]acetamide
CID 111219727
2-[4-[2-[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]phenoxy]-N-cyclopropylacetamide;hydroiodide
CID 111159372
2-[4-[2-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]-N-cyclopropylacetamide;hydroiodide
CID 111239290
N-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]-2-(methylamino)acetamide
CID 119741723
N-cyclopropyl-2-[4-[2-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide
CID 111006653
N-cyclopropyl-2-[4-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide
CID 109471417
N-cyclopropyl-2-[4-[2-[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide
CID 111276827
(2R)-2-amino-N-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]propanamide
CID 119299388
N-cyclopropyl-2-[4-[2-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
CID 111395280
N-cyclopropyl-2-[4-[2-[[N'-methyl-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
CID 111372778

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]ethyl]phenoxy]-N-cyclopropylacetamide;hydroiodide?
The IUPAC name of 2-[4-[2-[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]ethyl]phenoxy]-N-cyclopropylacetamide;hydroiodide (CID 109444154) is 2-[4-[2-[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]ethyl]phenoxy]-N-cyclopropylacetamide;hydroiodide.
What is the SMILES notation for 2-[4-[2-[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]ethyl]phenoxy]-N-cyclopropylacetamide;hydroiodide?
The canonical SMILES for 2-[4-[2-[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]ethyl]phenoxy]-N-cyclopropylacetamide;hydroiodide is C/N=C(\NCCc1ccc(OCC(=O)NC2CC2)cc1)N1CC2CCCCC2C1.I.
What is the InChIKey of 2-[4-[2-[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]ethyl]phenoxy]-N-cyclopropylacetamide;hydroiodide?
The InChIKey is SGZYDPBOTFRHTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O2.HI/c1-24-23(27-14-18-4-2-3-5-19(18)15-27)25-13-12-17-6-10-21(11-7-17)29-16-22(28)26-20-8-9-20;/h6-7,10-11,18-20H,2-5,8-9,12-16H2,1H3,(H,24,25)(H,26,28);1H.
What are the key properties of 2-[4-[2-[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]ethyl]phenoxy]-N-cyclopropylacetamide;hydroiodide?
2-[4-[2-[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]ethyl]phenoxy]-N-cyclopropylacetamide;hydroiodide has a molecular weight of 526.46 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]ethyl]phenoxy]-N-cyclopropylacetamide;hydroiodide is sourced from PubChem (CID 109444154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).