2-[[(2-methoxyethylamino)-[[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C19H34IN5O3S — CID 110034594

IUPAC2-[[(2-methoxyethylamino)-[[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCOCCN/C(=N\CC(=O)N(C)C)NCC(c1ccc(C)s1)N1CCOCC1.I
InChIInChI=1S/C19H33N5O3S.HI/c1-15-5-6-17(28-15)16(24-8-11-27-12-9-24)13-21-19(20-7-10-26-4)22-14-18(25)23(2)3;/h5-6,16H,7-14H2,1-4H3,(H2,20,21,22);1H
InChIKeyBSYGSQHDFJSOGL-UHFFFAOYSA-N
MW539.48 g/mol
LogP1.32
Rot. Bonds9

About 2-[[(2-methoxyethylamino)-[[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[(2-methoxyethylamino)-[[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110034594) has the molecular formula C19H34IN5O3S and a molecular weight of 539.48 g/mol. Its IUPAC name is 2-[[(2-methoxyethylamino)-[[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[(2-methoxyethylamino)-[[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID110034594
Molecular FormulaC19H34IN5O3S
Molecular Weight539.48 g/mol
Exact Mass539.14
IUPAC Name2-[[(2-methoxyethylamino)-[[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCOCCN/C(=N\CC(=O)N(C)C)NCC(c1ccc(C)s1)N1CCOCC1.I
InChIInChI=1S/C19H33N5O3S.HI/c1-15-5-6-17(28-15)16(24-8-11-27-12-9-24)13-21-19(20-7-10-26-4)22-14-18(25)23(2)3;/h5-6,16H,7-14H2,1-4H3,(H2,20,21,22);1H
InChIKeyBSYGSQHDFJSOGL-UHFFFAOYSA-N
XLogP1.32
TPSA78.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.48
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2-[[(2-methoxyethylamino)-[[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide
CID 110034595
2-[[butylamino-[[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide
CID 111966397
1-(2-methoxyethyl)-2-methyl-3-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine
CID 111965889
1-(3-methoxypropyl)-2-methyl-3-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111965938
2-[[butylamino-[[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111309201
2-[[[[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]amino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111776233
2-[[butylamino-[[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide
CID 111309202
2-[[ethylamino-[[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide
CID 111310060
2-[[(butan-2-ylamino)-[(2-morpholin-4-yl-2-thiophen-2-ylethyl)amino]methylidene]amino]-N,N-dimethylacetamide
CID 111545467
2-methyl-1-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]-3-pentylguanidine
CID 111966041
2-[[[[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]amino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111776240
2-methyl-1-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]-3-(2-phenylethyl)guanidine
CID 111966051

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-methoxyethylamino)-[[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[(2-methoxyethylamino)-[[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 110034594) is 2-[[(2-methoxyethylamino)-[[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[(2-methoxyethylamino)-[[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[(2-methoxyethylamino)-[[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is COCCN/C(=N\CC(=O)N(C)C)NCC(c1ccc(C)s1)N1CCOCC1.I.
What is the InChIKey of 2-[[(2-methoxyethylamino)-[[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is BSYGSQHDFJSOGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N5O3S.HI/c1-15-5-6-17(28-15)16(24-8-11-27-12-9-24)13-21-19(20-7-10-26-4)22-14-18(25)23(2)3;/h5-6,16H,7-14H2,1-4H3,(H2,20,21,22);1H.
What are the key properties of 2-[[(2-methoxyethylamino)-[[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[(2-methoxyethylamino)-[[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 539.48 g/mol, XLogP of 1.32, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-methoxyethylamino)-[[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110034594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).