2-[3-[[[ethylamino-[methyl(thiophen-3-ylmethyl)amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide

C18H25IN4O2S — CID 111984924

IUPAC2-[3-[[[ethylamino-[methyl(thiophen-3-ylmethyl)amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OCC(N)=O)c1)N(C)Cc1ccsc1.I
InChIInChI=1S/C18H24N4O2S.HI/c1-3-20-18(22(2)11-15-7-8-25-13-15)21-10-14-5-4-6-16(9-14)24-12-17(19)23;/h4-9,13H,3,10-12H2,1-2H3,(H2,19,23)(H,20,21);1H
InChIKeyMODPNIPEQJBQKD-UHFFFAOYSA-N
MW488.40 g/mol
LogP2.83
Rot. Bonds8

About 2-[3-[[[ethylamino-[methyl(thiophen-3-ylmethyl)amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide

2-[3-[[[ethylamino-[methyl(thiophen-3-ylmethyl)amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide (PubChem CID 111984924) has the molecular formula C18H25IN4O2S and a molecular weight of 488.40 g/mol. Its IUPAC name is 2-[3-[[[ethylamino-[methyl(thiophen-3-ylmethyl)amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide.

Molecular Properties

Compound Name2-[3-[[[ethylamino-[methyl(thiophen-3-ylmethyl)amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
PubChem CID111984924
Molecular FormulaC18H25IN4O2S
Molecular Weight488.40 g/mol
Exact Mass488.07
IUPAC Name2-[3-[[[ethylamino-[methyl(thiophen-3-ylmethyl)amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OCC(N)=O)c1)N(C)Cc1ccsc1.I
InChIInChI=1S/C18H24N4O2S.HI/c1-3-20-18(22(2)11-15-7-8-25-13-15)21-10-14-5-4-6-16(9-14)24-12-17(19)23;/h4-9,13H,3,10-12H2,1-2H3,(H2,19,23)(H,20,21);1H
InChIKeyMODPNIPEQJBQKD-UHFFFAOYSA-N
XLogP2.83
TPSA79.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.40
LogP ≤ 52.83
H-Bond Donors ≤ 52
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-[3-[[[ethylamino-[methyl-[(4-methylphenyl)methyl]amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111984190
2-[3-[[[[(4-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111984216
2-[3-[[[ethylamino-[(4-methoxyphenyl)methyl-methylamino]methylidene]amino]methyl]phenoxy]acetamide
CID 111984079
2-[3-[[[ethylamino-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111984812
2-[[N'-[[3-(2-amino-2-oxoethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide
CID 111983673
2-[3-[[[[benzyl(methyl)amino]-(ethylamino)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide
CID 110950318
2-[3-[[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 109483588
2-[3-[[[ethylamino-[(4-methoxyphenyl)methyl-methylamino]methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide
CID 111271768
2-[3-[[[[(4-ethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide
CID 111274915
2-[3-[[[ethylamino-[(2-hydroxy-2-thiophen-3-ylpropyl)amino]methylidene]amino]methyl]phenoxy]acetamide
CID 111988333
N-cyclopropyl-2-[3-[[[ethylamino-[(3-fluorophenyl)methyl-methylamino]methylidene]amino]methyl]phenoxy]acetamide
CID 111285517
2-[3-[[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111766432

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[[ethylamino-[methyl(thiophen-3-ylmethyl)amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide?
The IUPAC name of 2-[3-[[[ethylamino-[methyl(thiophen-3-ylmethyl)amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide (CID 111984924) is 2-[3-[[[ethylamino-[methyl(thiophen-3-ylmethyl)amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide.
What is the SMILES notation for 2-[3-[[[ethylamino-[methyl(thiophen-3-ylmethyl)amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide?
The canonical SMILES for 2-[3-[[[ethylamino-[methyl(thiophen-3-ylmethyl)amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide is CCN/C(=N\Cc1cccc(OCC(N)=O)c1)N(C)Cc1ccsc1.I.
What is the InChIKey of 2-[3-[[[ethylamino-[methyl(thiophen-3-ylmethyl)amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide?
The InChIKey is MODPNIPEQJBQKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2S.HI/c1-3-20-18(22(2)11-15-7-8-25-13-15)21-10-14-5-4-6-16(9-14)24-12-17(19)23;/h4-9,13H,3,10-12H2,1-2H3,(H2,19,23)(H,20,21);1H.
What are the key properties of 2-[3-[[[ethylamino-[methyl(thiophen-3-ylmethyl)amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide?
2-[3-[[[ethylamino-[methyl(thiophen-3-ylmethyl)amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide has a molecular weight of 488.40 g/mol, XLogP of 2.83, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[[ethylamino-[methyl(thiophen-3-ylmethyl)amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide is sourced from PubChem (CID 111984924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).