2-[4-[2-[[amino-(2-phenylethylamino)methylidene]amino]ethyl]phenoxy]-N-cyclopropylacetamide;hydroiodide

C22H29IN4O2 — CID 111075226

IUPAC2-[4-[2-[[amino-(2-phenylethylamino)methylidene]amino]ethyl]phenoxy]-N-cyclopropylacetamide;hydroiodide
SMILESI.N/C(=N\CCc1ccc(OCC(=O)NC2CC2)cc1)NCCc1ccccc1
InChIInChI=1S/C22H28N4O2.HI/c23-22(24-14-12-17-4-2-1-3-5-17)25-15-13-18-6-10-20(11-7-18)28-16-21(27)26-19-8-9-19;/h1-7,10-11,19H,8-9,12-16H2,(H,26,27)(H3,23,24,25);1H
InChIKeyDJANUYPDFIURHB-UHFFFAOYSA-N
MW508.40 g/mol
LogP2.65
Rot. Bonds10

About 2-[4-[2-[[amino-(2-phenylethylamino)methylidene]amino]ethyl]phenoxy]-N-cyclopropylacetamide;hydroiodide

2-[4-[2-[[amino-(2-phenylethylamino)methylidene]amino]ethyl]phenoxy]-N-cyclopropylacetamide;hydroiodide (PubChem CID 111075226) has the molecular formula C22H29IN4O2 and a molecular weight of 508.40 g/mol. Its IUPAC name is 2-[4-[2-[[amino-(2-phenylethylamino)methylidene]amino]ethyl]phenoxy]-N-cyclopropylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[4-[2-[[amino-(2-phenylethylamino)methylidene]amino]ethyl]phenoxy]-N-cyclopropylacetamide;hydroiodide
PubChem CID111075226
Molecular FormulaC22H29IN4O2
Molecular Weight508.40 g/mol
Exact Mass508.13
IUPAC Name2-[4-[2-[[amino-(2-phenylethylamino)methylidene]amino]ethyl]phenoxy]-N-cyclopropylacetamide;hydroiodide
SMILESI.N/C(=N\CCc1ccc(OCC(=O)NC2CC2)cc1)NCCc1ccccc1
InChIInChI=1S/C22H28N4O2.HI/c23-22(24-14-12-17-4-2-1-3-5-17)25-15-13-18-6-10-20(11-7-18)28-16-21(27)26-19-8-9-19;/h1-7,10-11,19H,8-9,12-16H2,(H,26,27)(H3,23,24,25);1H
InChIKeyDJANUYPDFIURHB-UHFFFAOYSA-N
XLogP2.65
TPSA88.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.40
LogP ≤ 52.65
H-Bond Donors ≤ 53
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'}

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Related Compounds

2-[4-[2-[[amino-(propan-2-ylamino)methylidene]amino]ethyl]phenoxy]-N-cyclopropylacetamide;hydroiodide
CID 111075242
2-[4-[2-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]ethyl]phenoxy]-N-cyclopropylacetamide;hydroiodide
CID 111075300
2-[4-[2-[[amino-(3-ethylanilino)methylidene]amino]ethyl]phenoxy]-N-cyclopropylacetamide
CID 111075261
N-cyclopropyl-2-[4-[2-[[N-ethyl-N'-(3-phenoxypropyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
CID 111418572
(2R)-2-amino-N-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]propanamide
CID 119299388
N-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]-3-(phenylcarbamoylamino)propanamide
CID 55893945
2-[4-[2-[[N'-[2-(2-chlorophenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]phenoxy]-N-cyclopropylacetamide;hydroiodide
CID 111883012
N-cyclopropyl-2-[4-[2-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide
CID 111006653
2-[4-[2-[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]ethyl]phenoxy]-N-cyclopropylacetamide
CID 111075259
2-[4-[2-[[(cyclopentylamino)-(ethylamino)methylidene]amino]ethyl]phenoxy]-N-cyclopropylacetamide;hydroiodide
CID 110992692
1-amino-N-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]cyclopropane-1-carboxamide;hydrochloride
CID 119741706
N-cyclopropyl-2-[4-[2-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
CID 111395280

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[amino-(2-phenylethylamino)methylidene]amino]ethyl]phenoxy]-N-cyclopropylacetamide;hydroiodide?
The IUPAC name of 2-[4-[2-[[amino-(2-phenylethylamino)methylidene]amino]ethyl]phenoxy]-N-cyclopropylacetamide;hydroiodide (CID 111075226) is 2-[4-[2-[[amino-(2-phenylethylamino)methylidene]amino]ethyl]phenoxy]-N-cyclopropylacetamide;hydroiodide.
What is the SMILES notation for 2-[4-[2-[[amino-(2-phenylethylamino)methylidene]amino]ethyl]phenoxy]-N-cyclopropylacetamide;hydroiodide?
The canonical SMILES for 2-[4-[2-[[amino-(2-phenylethylamino)methylidene]amino]ethyl]phenoxy]-N-cyclopropylacetamide;hydroiodide is I.N/C(=N\CCc1ccc(OCC(=O)NC2CC2)cc1)NCCc1ccccc1.
What is the InChIKey of 2-[4-[2-[[amino-(2-phenylethylamino)methylidene]amino]ethyl]phenoxy]-N-cyclopropylacetamide;hydroiodide?
The InChIKey is DJANUYPDFIURHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2.HI/c23-22(24-14-12-17-4-2-1-3-5-17)25-15-13-18-6-10-20(11-7-18)28-16-21(27)26-19-8-9-19;/h1-7,10-11,19H,8-9,12-16H2,(H,26,27)(H3,23,24,25);1H.
What are the key properties of 2-[4-[2-[[amino-(2-phenylethylamino)methylidene]amino]ethyl]phenoxy]-N-cyclopropylacetamide;hydroiodide?
2-[4-[2-[[amino-(2-phenylethylamino)methylidene]amino]ethyl]phenoxy]-N-cyclopropylacetamide;hydroiodide has a molecular weight of 508.40 g/mol, XLogP of 2.65, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[[amino-(2-phenylethylamino)methylidene]amino]ethyl]phenoxy]-N-cyclopropylacetamide;hydroiodide is sourced from PubChem (CID 111075226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).