N,N-dimethyl-2-[[[(5-methylthiophen-2-yl)methylamino]-(oxan-4-ylamino)methylidene]amino]acetamide;hydroiodide

C16H27IN4O2S — CID 119149708

IUPACN,N-dimethyl-2-[[[(5-methylthiophen-2-yl)methylamino]-(oxan-4-ylamino)methylidene]amino]acetamide;hydroiodide
SMILESCc1ccc(CN/C(=N\CC(=O)N(C)C)NC2CCOCC2)s1.I
InChIInChI=1S/C16H26N4O2S.HI/c1-12-4-5-14(23-12)10-17-16(18-11-15(21)20(2)3)19-13-6-8-22-9-7-13;/h4-5,13H,6-11H2,1-3H3,(H2,17,18,19);1H
InChIKeyHVZWNWVVRWSFEI-UHFFFAOYSA-N
MW466.39 g/mol
LogP1.98
Rot. Bonds5

About N,N-dimethyl-2-[[[(5-methylthiophen-2-yl)methylamino]-(oxan-4-ylamino)methylidene]amino]acetamide;hydroiodide

N,N-dimethyl-2-[[[(5-methylthiophen-2-yl)methylamino]-(oxan-4-ylamino)methylidene]amino]acetamide;hydroiodide (PubChem CID 119149708) has the molecular formula C16H27IN4O2S and a molecular weight of 466.39 g/mol. Its IUPAC name is N,N-dimethyl-2-[[[(5-methylthiophen-2-yl)methylamino]-(oxan-4-ylamino)methylidene]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[[(5-methylthiophen-2-yl)methylamino]-(oxan-4-ylamino)methylidene]amino]acetamide;hydroiodide
PubChem CID119149708
Molecular FormulaC16H27IN4O2S
Molecular Weight466.39 g/mol
Exact Mass466.09
IUPAC NameN,N-dimethyl-2-[[[(5-methylthiophen-2-yl)methylamino]-(oxan-4-ylamino)methylidene]amino]acetamide;hydroiodide
SMILESCc1ccc(CN/C(=N\CC(=O)N(C)C)NC2CCOCC2)s1.I
InChIInChI=1S/C16H26N4O2S.HI/c1-12-4-5-14(23-12)10-17-16(18-11-15(21)20(2)3)19-13-6-8-22-9-7-13;/h4-5,13H,6-11H2,1-3H3,(H2,17,18,19);1H
InChIKeyHVZWNWVVRWSFEI-UHFFFAOYSA-N
XLogP1.98
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.39
LogP ≤ 51.98
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

N,N-dimethyl-2-[[[(3-methyl-1-benzofuran-2-yl)methylamino]-(oxan-4-ylamino)methylidene]amino]acetamide;hydroiodide
CID 119160450
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CID 111363793
N,N-dimethyl-2-[[[(4-phenylcyclohexyl)amino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 110039506
N,N-dimethyl-2-[[N'-methyl-N-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 119133035
2-[[(cyclopropylamino)-[(4-methyl-1,3-thiazol-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 119116997
1-cyclobutyl-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 119154470
2-[[[(1-acetylpiperidin-4-yl)amino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 119133403
N,N-dimethyl-2-[[(thian-3-ylamino)-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 110042640
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111142188
N,N-dimethyl-2-[[[[1-(1-phenylethyl)piperidin-4-yl]amino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 110040953
N,N-dimethyl-2-[[(1,2,3,4-tetrahydronaphthalen-2-ylamino)-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 111357403
2-[[(cyclohexylamino)-[(3-methyl-1-benzofuran-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111603382

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[[(5-methylthiophen-2-yl)methylamino]-(oxan-4-ylamino)methylidene]amino]acetamide;hydroiodide?
The IUPAC name of N,N-dimethyl-2-[[[(5-methylthiophen-2-yl)methylamino]-(oxan-4-ylamino)methylidene]amino]acetamide;hydroiodide (CID 119149708) is N,N-dimethyl-2-[[[(5-methylthiophen-2-yl)methylamino]-(oxan-4-ylamino)methylidene]amino]acetamide;hydroiodide.
What is the SMILES notation for N,N-dimethyl-2-[[[(5-methylthiophen-2-yl)methylamino]-(oxan-4-ylamino)methylidene]amino]acetamide;hydroiodide?
The canonical SMILES for N,N-dimethyl-2-[[[(5-methylthiophen-2-yl)methylamino]-(oxan-4-ylamino)methylidene]amino]acetamide;hydroiodide is Cc1ccc(CN/C(=N\CC(=O)N(C)C)NC2CCOCC2)s1.I.
What is the InChIKey of N,N-dimethyl-2-[[[(5-methylthiophen-2-yl)methylamino]-(oxan-4-ylamino)methylidene]amino]acetamide;hydroiodide?
The InChIKey is HVZWNWVVRWSFEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O2S.HI/c1-12-4-5-14(23-12)10-17-16(18-11-15(21)20(2)3)19-13-6-8-22-9-7-13;/h4-5,13H,6-11H2,1-3H3,(H2,17,18,19);1H.
What are the key properties of N,N-dimethyl-2-[[[(5-methylthiophen-2-yl)methylamino]-(oxan-4-ylamino)methylidene]amino]acetamide;hydroiodide?
N,N-dimethyl-2-[[[(5-methylthiophen-2-yl)methylamino]-(oxan-4-ylamino)methylidene]amino]acetamide;hydroiodide has a molecular weight of 466.39 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[[(5-methylthiophen-2-yl)methylamino]-(oxan-4-ylamino)methylidene]amino]acetamide;hydroiodide is sourced from PubChem (CID 119149708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).