N-cyclopropyl-2-[4-[2-[[N-ethyl-N'-(2-hydroxy-2-thiophen-2-ylpropyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide

C23H32N4O3S — CID 109419596

IUPACN-cyclopropyl-2-[4-[2-[[N-ethyl-N'-(2-hydroxy-2-thiophen-2-ylpropyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide
SMILESCCN/C(=N\CC(C)(O)c1cccs1)NCCc1ccc(OCC(=O)NC2CC2)cc1
InChIInChI=1S/C23H32N4O3S/c1-3-24-22(26-16-23(2,29)20-5-4-14-31-20)25-13-12-17-6-10-19(11-7-17)30-15-21(28)27-18-8-9-18/h4-7,10-11,14,18,29H,3,8-9,12-13,15-16H2,1-2H3,(H,27,28)(H2,24,25,26)
InChIKeyWYBNTHXXUMTKNX-UHFFFAOYSA-N
MW444.60 g/mol
LogP2.41
Rot. Bonds11

About N-cyclopropyl-2-[4-[2-[[N-ethyl-N'-(2-hydroxy-2-thiophen-2-ylpropyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide

N-cyclopropyl-2-[4-[2-[[N-ethyl-N'-(2-hydroxy-2-thiophen-2-ylpropyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide (PubChem CID 109419596) has the molecular formula C23H32N4O3S and a molecular weight of 444.60 g/mol. Its IUPAC name is N-cyclopropyl-2-[4-[2-[[N-ethyl-N'-(2-hydroxy-2-thiophen-2-ylpropyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide.

Molecular Properties

Compound NameN-cyclopropyl-2-[4-[2-[[N-ethyl-N'-(2-hydroxy-2-thiophen-2-ylpropyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide
PubChem CID109419596
Molecular FormulaC23H32N4O3S
Molecular Weight444.60 g/mol
Exact Mass444.22
IUPAC NameN-cyclopropyl-2-[4-[2-[[N-ethyl-N'-(2-hydroxy-2-thiophen-2-ylpropyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide
SMILESCCN/C(=N\CC(C)(O)c1cccs1)NCCc1ccc(OCC(=O)NC2CC2)cc1
InChIInChI=1S/C23H32N4O3S/c1-3-24-22(26-16-23(2,29)20-5-4-14-31-20)25-13-12-17-6-10-19(11-7-17)30-15-21(28)27-18-8-9-18/h4-7,10-11,14,18,29H,3,8-9,12-13,15-16H2,1-2H3,(H,27,28)(H2,24,25,26)
InChIKeyWYBNTHXXUMTKNX-UHFFFAOYSA-N
XLogP2.41
TPSA94.98 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.60
LogP ≤ 52.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-cyclopropyl-2-[4-[2-[[N-ethyl-N'-(2-methoxy-2-methylpropyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide
CID 111608231
N-tert-butyl-2-[[[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethylamino]-(ethylamino)methylidene]amino]acetamide;hydroiodide
CID 111385283
N-cyclopropyl-2-[4-[2-[(N-ethyl-N'-pentylcarbamimidoyl)amino]ethyl]phenoxy]acetamide
CID 111130382
N-cyclopropyl-2-[4-[2-[[N-ethyl-N'-[(2-ethylphenyl)methyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide
CID 111636773
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-phenylethyl)guanidine;hydroiodide
CID 109420187
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'-(4-methylpentyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide
CID 111943365
2-[4-[2-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]phenoxy]-N-cyclopropylacetamide
CID 111175579
N-cyclopropyl-2-[4-[2-[[N-ethyl-N'-[2-(2-fluorophenyl)ethyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide
CID 111362741
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'-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide
CID 111523321
N-cyclopentyl-3-[[N-ethyl-N'-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]propanamide
CID 111582266

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[4-[2-[[N-ethyl-N'-(2-hydroxy-2-thiophen-2-ylpropyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide?
The IUPAC name of N-cyclopropyl-2-[4-[2-[[N-ethyl-N'-(2-hydroxy-2-thiophen-2-ylpropyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide (CID 109419596) is N-cyclopropyl-2-[4-[2-[[N-ethyl-N'-(2-hydroxy-2-thiophen-2-ylpropyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide.
What is the SMILES notation for N-cyclopropyl-2-[4-[2-[[N-ethyl-N'-(2-hydroxy-2-thiophen-2-ylpropyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide?
The canonical SMILES for N-cyclopropyl-2-[4-[2-[[N-ethyl-N'-(2-hydroxy-2-thiophen-2-ylpropyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide is CCN/C(=N\CC(C)(O)c1cccs1)NCCc1ccc(OCC(=O)NC2CC2)cc1.
What is the InChIKey of N-cyclopropyl-2-[4-[2-[[N-ethyl-N'-(2-hydroxy-2-thiophen-2-ylpropyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide?
The InChIKey is WYBNTHXXUMTKNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O3S/c1-3-24-22(26-16-23(2,29)20-5-4-14-31-20)25-13-12-17-6-10-19(11-7-17)30-15-21(28)27-18-8-9-18/h4-7,10-11,14,18,29H,3,8-9,12-13,15-16H2,1-2H3,(H,27,28)(H2,24,25,26).
What are the key properties of N-cyclopropyl-2-[4-[2-[[N-ethyl-N'-(2-hydroxy-2-thiophen-2-ylpropyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide?
N-cyclopropyl-2-[4-[2-[[N-ethyl-N'-(2-hydroxy-2-thiophen-2-ylpropyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide has a molecular weight of 444.60 g/mol, XLogP of 2.41, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-[4-[2-[[N-ethyl-N'-(2-hydroxy-2-thiophen-2-ylpropyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide is sourced from PubChem (CID 109419596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).