2-[3-[[[ethylamino-[[1-(2-fluorophenyl)cyclopropyl]methylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide

C22H28FIN4O2 — CID 111987406

IUPAC2-[3-[[[ethylamino-[[1-(2-fluorophenyl)cyclopropyl]methylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OCC(N)=O)c1)NCC1(c2ccccc2F)CC1.I
InChIInChI=1S/C22H27FN4O2.HI/c1-2-25-21(26-13-16-6-5-7-17(12-16)29-14-20(24)28)27-15-22(10-11-22)18-8-3-4-9-19(18)23;/h3-9,12H,2,10-11,13-15H2,1H3,(H2,24,28)(H2,25,26,27);1H
InChIKeyWQFLBHJEHQQFFP-UHFFFAOYSA-N
MW526.39 g/mol
LogP3.09
Rot. Bonds9

About 2-[3-[[[ethylamino-[[1-(2-fluorophenyl)cyclopropyl]methylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide

2-[3-[[[ethylamino-[[1-(2-fluorophenyl)cyclopropyl]methylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide (PubChem CID 111987406) has the molecular formula C22H28FIN4O2 and a molecular weight of 526.39 g/mol. Its IUPAC name is 2-[3-[[[ethylamino-[[1-(2-fluorophenyl)cyclopropyl]methylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide.

Molecular Properties

Compound Name2-[3-[[[ethylamino-[[1-(2-fluorophenyl)cyclopropyl]methylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
PubChem CID111987406
Molecular FormulaC22H28FIN4O2
Molecular Weight526.39 g/mol
Exact Mass526.12
IUPAC Name2-[3-[[[ethylamino-[[1-(2-fluorophenyl)cyclopropyl]methylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OCC(N)=O)c1)NCC1(c2ccccc2F)CC1.I
InChIInChI=1S/C22H27FN4O2.HI/c1-2-25-21(26-13-16-6-5-7-17(12-16)29-14-20(24)28)27-15-22(10-11-22)18-8-3-4-9-19(18)23;/h3-9,12H,2,10-11,13-15H2,1H3,(H2,24,28)(H2,25,26,27);1H
InChIKeyWQFLBHJEHQQFFP-UHFFFAOYSA-N
XLogP3.09
TPSA88.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.39
LogP ≤ 53.09
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-[[[ethylamino-[(1-phenylcyclopentyl)methylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111999104
1-[[[N'-[[3-(2-amino-2-oxoethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111985856
1-ethyl-3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111251022
2-[3-[[[ethylamino-[(2-hydroxy-1-methylcyclohexyl)methylamino]methylidene]amino]methyl]phenoxy]acetamide
CID 111998081
2-[3-[[[ethylamino-[(3-fluoro-4-methylphenyl)methylamino]methylidene]amino]methyl]phenoxy]acetamide
CID 111998917
2-[3-[[[ethylamino-(2-methylpropylamino)methylidene]amino]methyl]phenoxy]acetamide
CID 111761891
2-[3-[[[(tert-butylamino)-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111547126
2-[3-[[[ethylamino-(propan-2-ylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111760438
2-[3-[[[ethylamino-[(2-methylphenyl)methylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111766852
2-[3-[[[ethylamino-[(1-morpholin-4-ylcyclohexyl)methylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111759796
2-[3-[[[(3-ethoxypropylamino)-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111763224
2-[3-[[[ethylamino-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111999336

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[[ethylamino-[[1-(2-fluorophenyl)cyclopropyl]methylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide?
The IUPAC name of 2-[3-[[[ethylamino-[[1-(2-fluorophenyl)cyclopropyl]methylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide (CID 111987406) is 2-[3-[[[ethylamino-[[1-(2-fluorophenyl)cyclopropyl]methylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide.
What is the SMILES notation for 2-[3-[[[ethylamino-[[1-(2-fluorophenyl)cyclopropyl]methylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide?
The canonical SMILES for 2-[3-[[[ethylamino-[[1-(2-fluorophenyl)cyclopropyl]methylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide is CCN/C(=N\Cc1cccc(OCC(N)=O)c1)NCC1(c2ccccc2F)CC1.I.
What is the InChIKey of 2-[3-[[[ethylamino-[[1-(2-fluorophenyl)cyclopropyl]methylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide?
The InChIKey is WQFLBHJEHQQFFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O2.HI/c1-2-25-21(26-13-16-6-5-7-17(12-16)29-14-20(24)28)27-15-22(10-11-22)18-8-3-4-9-19(18)23;/h3-9,12H,2,10-11,13-15H2,1H3,(H2,24,28)(H2,25,26,27);1H.
What are the key properties of 2-[3-[[[ethylamino-[[1-(2-fluorophenyl)cyclopropyl]methylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide?
2-[3-[[[ethylamino-[[1-(2-fluorophenyl)cyclopropyl]methylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide has a molecular weight of 526.39 g/mol, XLogP of 3.09, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[[ethylamino-[[1-(2-fluorophenyl)cyclopropyl]methylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide is sourced from PubChem (CID 111987406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).