N-cyclopropyl-2-[4-[2-[[N-ethyl-N'-[2-(2-methoxyphenyl)ethyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide

C25H35IN4O3 — CID 111340526

IUPACN-cyclopropyl-2-[4-[2-[[N-ethyl-N'-[2-(2-methoxyphenyl)ethyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
SMILESCCN/C(=N\CCc1ccccc1OC)NCCc1ccc(OCC(=O)NC2CC2)cc1.I
InChIInChI=1S/C25H34N4O3.HI/c1-3-26-25(28-17-15-20-6-4-5-7-23(20)31-2)27-16-14-19-8-12-22(13-9-19)32-18-24(30)29-21-10-11-21;/h4-9,12-13,21H,3,10-11,14-18H2,1-2H3,(H,29,30)(H2,26,27,28);1H
InChIKeyYUCUGDRUOQXRSJ-UHFFFAOYSA-N
MW566.48 g/mol
LogP3.31
Rot. Bonds12

About N-cyclopropyl-2-[4-[2-[[N-ethyl-N'-[2-(2-methoxyphenyl)ethyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide

N-cyclopropyl-2-[4-[2-[[N-ethyl-N'-[2-(2-methoxyphenyl)ethyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide (PubChem CID 111340526) has the molecular formula C25H35IN4O3 and a molecular weight of 566.48 g/mol. Its IUPAC name is N-cyclopropyl-2-[4-[2-[[N-ethyl-N'-[2-(2-methoxyphenyl)ethyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide.

Molecular Properties

Compound NameN-cyclopropyl-2-[4-[2-[[N-ethyl-N'-[2-(2-methoxyphenyl)ethyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
PubChem CID111340526
Molecular FormulaC25H35IN4O3
Molecular Weight566.48 g/mol
Exact Mass566.18
IUPAC NameN-cyclopropyl-2-[4-[2-[[N-ethyl-N'-[2-(2-methoxyphenyl)ethyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
SMILESCCN/C(=N\CCc1ccccc1OC)NCCc1ccc(OCC(=O)NC2CC2)cc1.I
InChIInChI=1S/C25H34N4O3.HI/c1-3-26-25(28-17-15-20-6-4-5-7-23(20)31-2)27-16-14-19-8-12-22(13-9-19)32-18-24(30)29-21-10-11-21;/h4-9,12-13,21H,3,10-11,14-18H2,1-2H3,(H,29,30)(H2,26,27,28);1H
InChIKeyYUCUGDRUOQXRSJ-UHFFFAOYSA-N
XLogP3.31
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.48
LogP ≤ 53.31
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-[4-[2-[[N'-[2-(2-chlorophenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]phenoxy]-N-cyclopropylacetamide;hydroiodide
CID 111883012
N-cyclopropyl-2-[4-[2-[[N-ethyl-N'-[2-(2-fluorophenyl)ethyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide
CID 111362741
N-cyclopropyl-2-[4-[2-[[N-ethyl-N'-(3-phenoxypropyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
CID 111418572
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'-pentylcarbamimidoyl)amino]ethyl]phenoxy]acetamide
CID 111130382
2-[4-[2-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]phenoxy]-N-cyclopropylacetamide
CID 111175579
N-cyclopropyl-2-[4-[2-[[N-ethyl-N'-(4-methylpentyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide
CID 111943365
2-[4-[2-[[(cyclopentylamino)-(ethylamino)methylidene]amino]ethyl]phenoxy]-N-cyclopropylacetamide;hydroiodide
CID 110992692
N-cyclopropyl-2-[4-[2-[[N-ethyl-N'-(2-methoxy-2-methylpropyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide
CID 111608231
N-cyclopropyl-2-[4-[2-[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]ethyl]phenoxy]acetamide
CID 111373533
N-cyclopropyl-2-[4-[2-[[N-ethyl-N'-(2-morpholin-4-ylethyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
CID 111188438
N-tert-butyl-2-[[[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethylamino]-(ethylamino)methylidene]amino]acetamide;hydroiodide
CID 111385283

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[4-[2-[[N-ethyl-N'-[2-(2-methoxyphenyl)ethyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide?
The IUPAC name of N-cyclopropyl-2-[4-[2-[[N-ethyl-N'-[2-(2-methoxyphenyl)ethyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide (CID 111340526) is N-cyclopropyl-2-[4-[2-[[N-ethyl-N'-[2-(2-methoxyphenyl)ethyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide.
What is the SMILES notation for N-cyclopropyl-2-[4-[2-[[N-ethyl-N'-[2-(2-methoxyphenyl)ethyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide?
The canonical SMILES for N-cyclopropyl-2-[4-[2-[[N-ethyl-N'-[2-(2-methoxyphenyl)ethyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide is CCN/C(=N\CCc1ccccc1OC)NCCc1ccc(OCC(=O)NC2CC2)cc1.I.
What is the InChIKey of N-cyclopropyl-2-[4-[2-[[N-ethyl-N'-[2-(2-methoxyphenyl)ethyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide?
The InChIKey is YUCUGDRUOQXRSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O3.HI/c1-3-26-25(28-17-15-20-6-4-5-7-23(20)31-2)27-16-14-19-8-12-22(13-9-19)32-18-24(30)29-21-10-11-21;/h4-9,12-13,21H,3,10-11,14-18H2,1-2H3,(H,29,30)(H2,26,27,28);1H.
What are the key properties of N-cyclopropyl-2-[4-[2-[[N-ethyl-N'-[2-(2-methoxyphenyl)ethyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide?
N-cyclopropyl-2-[4-[2-[[N-ethyl-N'-[2-(2-methoxyphenyl)ethyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide has a molecular weight of 566.48 g/mol, XLogP of 3.31, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-[4-[2-[[N-ethyl-N'-[2-(2-methoxyphenyl)ethyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide is sourced from PubChem (CID 111340526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).