2-[[[(5-chlorothiophen-2-yl)methyl-methylamino]-(ethylamino)methylidene]amino]-N-(4-hydroxyphenyl)acetamide;hydroiodide

C17H22ClIN4O2S — CID 111363288

IUPAC2-[[[(5-chlorothiophen-2-yl)methyl-methylamino]-(ethylamino)methylidene]amino]-N-(4-hydroxyphenyl)acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)Nc1ccc(O)cc1)N(C)Cc1ccc(Cl)s1.I
InChIInChI=1S/C17H21ClN4O2S.HI/c1-3-19-17(22(2)11-14-8-9-15(18)25-14)20-10-16(24)21-12-4-6-13(23)7-5-12;/h4-9,23H,3,10-11H2,1-2H3,(H,19,20)(H,21,24);1H
InChIKeyLCGNFBSBBRVDKQ-UHFFFAOYSA-N
MW508.81 g/mol
LogP3.76
Rot. Bonds6

About 2-[[[(5-chlorothiophen-2-yl)methyl-methylamino]-(ethylamino)methylidene]amino]-N-(4-hydroxyphenyl)acetamide;hydroiodide

2-[[[(5-chlorothiophen-2-yl)methyl-methylamino]-(ethylamino)methylidene]amino]-N-(4-hydroxyphenyl)acetamide;hydroiodide (PubChem CID 111363288) has the molecular formula C17H22ClIN4O2S and a molecular weight of 508.81 g/mol. Its IUPAC name is 2-[[[(5-chlorothiophen-2-yl)methyl-methylamino]-(ethylamino)methylidene]amino]-N-(4-hydroxyphenyl)acetamide;hydroiodide.

Molecular Properties

Compound Name2-[[[(5-chlorothiophen-2-yl)methyl-methylamino]-(ethylamino)methylidene]amino]-N-(4-hydroxyphenyl)acetamide;hydroiodide
PubChem CID111363288
Molecular FormulaC17H22ClIN4O2S
Molecular Weight508.81 g/mol
Exact Mass508.02
IUPAC Name2-[[[(5-chlorothiophen-2-yl)methyl-methylamino]-(ethylamino)methylidene]amino]-N-(4-hydroxyphenyl)acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)Nc1ccc(O)cc1)N(C)Cc1ccc(Cl)s1.I
InChIInChI=1S/C17H21ClN4O2S.HI/c1-3-19-17(22(2)11-14-8-9-15(18)25-14)20-10-16(24)21-12-4-6-13(23)7-5-12;/h4-9,23H,3,10-11H2,1-2H3,(H,19,20)(H,21,24);1H
InChIKeyLCGNFBSBBRVDKQ-UHFFFAOYSA-N
XLogP3.76
TPSA76.96 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.81
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', '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

2-[[[(5-chlorothiophen-2-yl)methyl-methylamino]-(ethylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 111363268
2-[[ethylamino-[methyl-[(4-methylphenyl)methyl]amino]methylidene]amino]-N-(4-hydroxyphenyl)acetamide;hydroiodide
CID 111289754
N-[2-[[[(5-chlorothiophen-2-yl)methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111363232
1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-1-methylurea
CID 47107929
2-[[[2-(3-chlorophenoxy)ethyl-methylamino]-(ethylamino)methylidene]amino]-N-(4-hydroxyphenyl)acetamide
CID 111419227
1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-2-[2-(methanesulfonamido)ethyl]-1-methylguanidine
CID 111363191
1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-1-methylguanidine;hydroiodide
CID 111363252
1-[(5-chlorothiophen-2-yl)methyl]-2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 119132909
2-[[ethylamino-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide
CID 109424355
2-[[ethylamino-(furan-2-ylmethylamino)methylidene]amino]-N-(4-hydroxyphenyl)acetamide;hydroiodide
CID 110937867
N-[(5-chlorothiophen-2-yl)methyl]-2,4-dihydroxy-N-methylbenzamide
CID 103601272
1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-1-methyl-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 109402751

Frequently Asked Questions

What is the IUPAC name of 2-[[[(5-chlorothiophen-2-yl)methyl-methylamino]-(ethylamino)methylidene]amino]-N-(4-hydroxyphenyl)acetamide;hydroiodide?
The IUPAC name of 2-[[[(5-chlorothiophen-2-yl)methyl-methylamino]-(ethylamino)methylidene]amino]-N-(4-hydroxyphenyl)acetamide;hydroiodide (CID 111363288) is 2-[[[(5-chlorothiophen-2-yl)methyl-methylamino]-(ethylamino)methylidene]amino]-N-(4-hydroxyphenyl)acetamide;hydroiodide.
What is the SMILES notation for 2-[[[(5-chlorothiophen-2-yl)methyl-methylamino]-(ethylamino)methylidene]amino]-N-(4-hydroxyphenyl)acetamide;hydroiodide?
The canonical SMILES for 2-[[[(5-chlorothiophen-2-yl)methyl-methylamino]-(ethylamino)methylidene]amino]-N-(4-hydroxyphenyl)acetamide;hydroiodide is CCN/C(=N\CC(=O)Nc1ccc(O)cc1)N(C)Cc1ccc(Cl)s1.I.
What is the InChIKey of 2-[[[(5-chlorothiophen-2-yl)methyl-methylamino]-(ethylamino)methylidene]amino]-N-(4-hydroxyphenyl)acetamide;hydroiodide?
The InChIKey is LCGNFBSBBRVDKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O2S.HI/c1-3-19-17(22(2)11-14-8-9-15(18)25-14)20-10-16(24)21-12-4-6-13(23)7-5-12;/h4-9,23H,3,10-11H2,1-2H3,(H,19,20)(H,21,24);1H.
What are the key properties of 2-[[[(5-chlorothiophen-2-yl)methyl-methylamino]-(ethylamino)methylidene]amino]-N-(4-hydroxyphenyl)acetamide;hydroiodide?
2-[[[(5-chlorothiophen-2-yl)methyl-methylamino]-(ethylamino)methylidene]amino]-N-(4-hydroxyphenyl)acetamide;hydroiodide has a molecular weight of 508.81 g/mol, XLogP of 3.76, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(5-chlorothiophen-2-yl)methyl-methylamino]-(ethylamino)methylidene]amino]-N-(4-hydroxyphenyl)acetamide;hydroiodide is sourced from PubChem (CID 111363288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).