N-[2-[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide

C17H28FIN4O2 — CID 111237798

IUPACN-[2-[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide
SMILESCCN/C(=N\CCNC(=O)Cc1cccc(F)c1)NC(C)COC.I
InChIInChI=1S/C17H27FN4O2.HI/c1-4-19-17(22-13(2)12-24-3)21-9-8-20-16(23)11-14-6-5-7-15(18)10-14;/h5-7,10,13H,4,8-9,11-12H2,1-3H3,(H,20,23)(H2,19,21,22);1H
InChIKeyMZKZHUBAZKKAHV-UHFFFAOYSA-N
MW466.34 g/mol
LogP1.69
Rot. Bonds9

About N-[2-[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide

N-[2-[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide (PubChem CID 111237798) has the molecular formula C17H28FIN4O2 and a molecular weight of 466.34 g/mol. Its IUPAC name is N-[2-[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide
PubChem CID111237798
Molecular FormulaC17H28FIN4O2
Molecular Weight466.34 g/mol
Exact Mass466.12
IUPAC NameN-[2-[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide
SMILESCCN/C(=N\CCNC(=O)Cc1cccc(F)c1)NC(C)COC.I
InChIInChI=1S/C17H27FN4O2.HI/c1-4-19-17(22-13(2)12-24-3)21-9-8-20-16(23)11-14-6-5-7-15(18)10-14;/h5-7,10,13H,4,8-9,11-12H2,1-3H3,(H,20,23)(H2,19,21,22);1H
InChIKeyMZKZHUBAZKKAHV-UHFFFAOYSA-N
XLogP1.69
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.34
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

N-[2-[[ethylamino-(propan-2-ylamino)methylidene]amino]ethyl]-2-(3-fluorophenyl)acetamide
CID 111125636
2-(3-fluorophenyl)-N-[2-[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]ethyl]acetamide
CID 111234459
N-[2-[[N-ethyl-N'-(3-methoxypropyl)carbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide
CID 110974859
N-[2-[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]ethyl]furan-2-carboxamide
CID 111236399
N-[2-[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]ethyl]-2-hydroxybenzamide;hydroiodide
CID 111235368
N-[2-[[N-ethyl-N'-(3-methylbutyl)carbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide
CID 110978087
2-[2-(3,5-difluorophenyl)ethyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111235063
1-ethyl-2-[3-(3-fluoro-N-methylanilino)propyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111237614
N-[2-[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 111234908
N-[2-[[N-ethyl-N'-[2-(2-fluorophenyl)ethyl]carbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide
CID 111361370
1-ethyl-2-[2-(4-ethylphenyl)ethyl]-3-(1-methoxypropan-2-yl)guanidine
CID 111783040
N-ethyl-2-[3-[[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111234768

Frequently Asked Questions

What is the IUPAC name of N-[2-[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide?
The IUPAC name of N-[2-[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide (CID 111237798) is N-[2-[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide.
What is the SMILES notation for N-[2-[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide?
The canonical SMILES for N-[2-[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide is CCN/C(=N\CCNC(=O)Cc1cccc(F)c1)NC(C)COC.I.
What is the InChIKey of N-[2-[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide?
The InChIKey is MZKZHUBAZKKAHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27FN4O2.HI/c1-4-19-17(22-13(2)12-24-3)21-9-8-20-16(23)11-14-6-5-7-15(18)10-14;/h5-7,10,13H,4,8-9,11-12H2,1-3H3,(H,20,23)(H2,19,21,22);1H.
What are the key properties of N-[2-[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide?
N-[2-[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide has a molecular weight of 466.34 g/mol, XLogP of 1.69, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide is sourced from PubChem (CID 111237798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).