2-[3-[[[[2-(4-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenoxy]-N-cyclopropylacetamide;hydroiodide

C23H30ClIN4O2 — CID 111196547

IUPAC2-[3-[[[[2-(4-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenoxy]-N-cyclopropylacetamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OCC(=O)NC2CC2)c1)NCCc1ccc(Cl)cc1.I
InChIInChI=1S/C23H29ClN4O2.HI/c1-2-25-23(26-13-12-17-6-8-19(24)9-7-17)27-15-18-4-3-5-21(14-18)30-16-22(29)28-20-10-11-20;/h3-9,14,20H,2,10-13,15-16H2,1H3,(H,28,29)(H2,25,26,27);1H
InChIKeySXVMGTPBPPVYKV-UHFFFAOYSA-N
MW556.88 g/mol
LogP3.91
Rot. Bonds10

About 2-[3-[[[[2-(4-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenoxy]-N-cyclopropylacetamide;hydroiodide

2-[3-[[[[2-(4-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenoxy]-N-cyclopropylacetamide;hydroiodide (PubChem CID 111196547) has the molecular formula C23H30ClIN4O2 and a molecular weight of 556.88 g/mol. Its IUPAC name is 2-[3-[[[[2-(4-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenoxy]-N-cyclopropylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[3-[[[[2-(4-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenoxy]-N-cyclopropylacetamide;hydroiodide
PubChem CID111196547
Molecular FormulaC23H30ClIN4O2
Molecular Weight556.88 g/mol
Exact Mass556.11
IUPAC Name2-[3-[[[[2-(4-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenoxy]-N-cyclopropylacetamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OCC(=O)NC2CC2)c1)NCCc1ccc(Cl)cc1.I
InChIInChI=1S/C23H29ClN4O2.HI/c1-2-25-23(26-13-12-17-6-8-19(24)9-7-17)27-15-18-4-3-5-21(14-18)30-16-22(29)28-20-10-11-20;/h3-9,14,20H,2,10-13,15-16H2,1H3,(H,28,29)(H2,25,26,27);1H
InChIKeySXVMGTPBPPVYKV-UHFFFAOYSA-N
XLogP3.91
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.88
LogP ≤ 53.91
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-[3-[[[[2-(3-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenoxy]-N-cyclopropylacetamide
CID 111357998
N-cyclopropyl-2-[3-[[[ethylamino-(2-methoxyethylamino)methylidene]amino]methyl]phenoxy]acetamide
CID 110940906
2-[3-[[[[2-(cyclohexen-1-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenoxy]-N-cyclopropylacetamide
CID 111208735
N-cyclopropyl-2-[3-[[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]phenoxy]acetamide
CID 111192350
2-[3-[[[(2-cycloheptyloxyethylamino)-(ethylamino)methylidene]amino]methyl]phenoxy]-N-cyclopropylacetamide
CID 111575271
2-[4-[2-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]phenoxy]-N-cyclopropylacetamide
CID 111175579
N-cyclopropyl-2-[3-[[[ethylamino-[3-(4-methylpiperidin-1-yl)propylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111387174
N-cyclopropyl-2-[4-[2-[[N-ethyl-N'-[(2-ethylphenyl)methyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide
CID 111636773
N-cyclopropyl-2-[4-[2-[[N-ethyl-N'-(3-phenoxypropyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
CID 111418572
2-[4-[2-[[N'-[2-(2-chlorophenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]phenoxy]-N-cyclopropylacetamide;hydroiodide
CID 111883012
N-cyclopropyl-2-[3-[[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111530514
N-cyclopropyl-2-[3-[[[ethylamino-[3-(2-methylpiperidin-1-yl)propylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111370654

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[[[2-(4-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenoxy]-N-cyclopropylacetamide;hydroiodide?
The IUPAC name of 2-[3-[[[[2-(4-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenoxy]-N-cyclopropylacetamide;hydroiodide (CID 111196547) is 2-[3-[[[[2-(4-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenoxy]-N-cyclopropylacetamide;hydroiodide.
What is the SMILES notation for 2-[3-[[[[2-(4-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenoxy]-N-cyclopropylacetamide;hydroiodide?
The canonical SMILES for 2-[3-[[[[2-(4-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenoxy]-N-cyclopropylacetamide;hydroiodide is CCN/C(=N\Cc1cccc(OCC(=O)NC2CC2)c1)NCCc1ccc(Cl)cc1.I.
What is the InChIKey of 2-[3-[[[[2-(4-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenoxy]-N-cyclopropylacetamide;hydroiodide?
The InChIKey is SXVMGTPBPPVYKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN4O2.HI/c1-2-25-23(26-13-12-17-6-8-19(24)9-7-17)27-15-18-4-3-5-21(14-18)30-16-22(29)28-20-10-11-20;/h3-9,14,20H,2,10-13,15-16H2,1H3,(H,28,29)(H2,25,26,27);1H.
What are the key properties of 2-[3-[[[[2-(4-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenoxy]-N-cyclopropylacetamide;hydroiodide?
2-[3-[[[[2-(4-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenoxy]-N-cyclopropylacetamide;hydroiodide has a molecular weight of 556.88 g/mol, XLogP of 3.91, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[[[2-(4-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenoxy]-N-cyclopropylacetamide;hydroiodide is sourced from PubChem (CID 111196547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).