2-[3-[[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide

C20H33IN4O2 — CID 109483588

IUPAC2-[3-[[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
SMILESC=CCCCCCN(C)/C(=N/Cc1cccc(OCC(N)=O)c1)NCC.I
InChIInChI=1S/C20H32N4O2.HI/c1-4-6-7-8-9-13-24(3)20(22-5-2)23-15-17-11-10-12-18(14-17)26-16-19(21)25;/h4,10-12,14H,1,5-9,13,15-16H2,2-3H3,(H2,21,25)(H,22,23);1H
InChIKeySSWMUCYQFFPNBD-UHFFFAOYSA-N
MW488.41 g/mol
LogP3.31
Rot. Bonds12

About 2-[3-[[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide

2-[3-[[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide (PubChem CID 109483588) has the molecular formula C20H33IN4O2 and a molecular weight of 488.41 g/mol. Its IUPAC name is 2-[3-[[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide.

Molecular Properties

Compound Name2-[3-[[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
PubChem CID109483588
Molecular FormulaC20H33IN4O2
Molecular Weight488.41 g/mol
Exact Mass488.16
IUPAC Name2-[3-[[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
SMILESC=CCCCCCN(C)/C(=N/Cc1cccc(OCC(N)=O)c1)NCC.I
InChIInChI=1S/C20H32N4O2.HI/c1-4-6-7-8-9-13-24(3)20(22-5-2)23-15-17-11-10-12-18(14-17)26-16-19(21)25;/h4,10-12,14H,1,5-9,13,15-16H2,2-3H3,(H2,21,25)(H,22,23);1H
InChIKeySSWMUCYQFFPNBD-UHFFFAOYSA-N
XLogP3.31
TPSA79.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.41
LogP ≤ 53.31
H-Bond Donors ≤ 52
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-ethyl-2-[[3-(2-methoxyethoxy)phenyl]methyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109495938
3-ethyl-2-[[3-(3-methoxypropoxy)phenyl]methyl]-1-methyl-1-pent-4-enylguanidine
CID 109498808
3-ethyl-1-methyl-1-pent-4-enyl-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
CID 109496924
2-[3-[[[ethylamino-[methyl-[(4-methylphenyl)methyl]amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111984190
2-[4-[2-[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]ethyl]phenoxy]acetamide;hydroiodide
CID 109497434
2-[3-[[[[(4-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111984216
2-[[N'-[[3-(2-amino-2-oxoethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide
CID 111983673
2-[3-[[[ethylamino-[(4-methoxyphenyl)methyl-methylamino]methylidene]amino]methyl]phenoxy]acetamide
CID 111984079
2-[3-[[[ethylamino-[methyl(thiophen-3-ylmethyl)amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111984924
5-[[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]methyl]furan-2-carboxamide
CID 109484199
2-[3-[[[ethylamino-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111984812
3-ethyl-1-methyl-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]-1-pent-4-enylguanidine;hydroiodide
CID 109496509

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide?
The IUPAC name of 2-[3-[[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide (CID 109483588) is 2-[3-[[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide.
What is the SMILES notation for 2-[3-[[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide?
The canonical SMILES for 2-[3-[[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide is C=CCCCCCN(C)/C(=N/Cc1cccc(OCC(N)=O)c1)NCC.I.
What is the InChIKey of 2-[3-[[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide?
The InChIKey is SSWMUCYQFFPNBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O2.HI/c1-4-6-7-8-9-13-24(3)20(22-5-2)23-15-17-11-10-12-18(14-17)26-16-19(21)25;/h4,10-12,14H,1,5-9,13,15-16H2,2-3H3,(H2,21,25)(H,22,23);1H.
What are the key properties of 2-[3-[[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide?
2-[3-[[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide has a molecular weight of 488.41 g/mol, XLogP of 3.31, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide is sourced from PubChem (CID 109483588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).