N,N-dimethyl-2-[[(1,2,3,4-tetrahydronaphthalen-2-ylamino)-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide

C20H27IN4OS — CID 111357403

IUPACN,N-dimethyl-2-[[(1,2,3,4-tetrahydronaphthalen-2-ylamino)-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
SMILESCN(C)C(=O)C/N=C(\NCc1cccs1)NC1CCc2ccccc2C1.I
InChIInChI=1S/C20H26N4OS.HI/c1-24(2)19(25)14-22-20(21-13-18-8-5-11-26-18)23-17-10-9-15-6-3-4-7-16(15)12-17;/h3-8,11,17H,9-10,12-14H2,1-2H3,(H2,21,22,23);1H
InChIKeyVNGSKJMZYIXIAV-UHFFFAOYSA-N
MW498.43 g/mol
LogP3.05
Rot. Bonds5

About N,N-dimethyl-2-[[(1,2,3,4-tetrahydronaphthalen-2-ylamino)-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide

N,N-dimethyl-2-[[(1,2,3,4-tetrahydronaphthalen-2-ylamino)-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide (PubChem CID 111357403) has the molecular formula C20H27IN4OS and a molecular weight of 498.43 g/mol. Its IUPAC name is N,N-dimethyl-2-[[(1,2,3,4-tetrahydronaphthalen-2-ylamino)-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[(1,2,3,4-tetrahydronaphthalen-2-ylamino)-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
PubChem CID111357403
Molecular FormulaC20H27IN4OS
Molecular Weight498.43 g/mol
Exact Mass498.10
IUPAC NameN,N-dimethyl-2-[[(1,2,3,4-tetrahydronaphthalen-2-ylamino)-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
SMILESCN(C)C(=O)C/N=C(\NCc1cccs1)NC1CCc2ccccc2C1.I
InChIInChI=1S/C20H26N4OS.HI/c1-24(2)19(25)14-22-20(21-13-18-8-5-11-26-18)23-17-10-9-15-6-3-4-7-16(15)12-17;/h3-8,11,17H,9-10,12-14H2,1-2H3,(H2,21,22,23);1H
InChIKeyVNGSKJMZYIXIAV-UHFFFAOYSA-N
XLogP3.05
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.43
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-methylthiophen-2-yl)methylamino]-(1,2,3,4-tetrahydronaphthalen-2-ylamino)methylidene]amino]acetamide
CID 119149693
N,N-dimethyl-2-[[[(4-phenylcyclohexyl)amino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 110039506
N,N-dimethyl-2-[[(1,2,3,4-tetrahydronaphthalen-2-ylamino)-[(1-thiophen-2-ylpiperidin-4-yl)amino]methylidene]amino]acetamide;hydroiodide
CID 110045658
N,N-dimethyl-2-[[(thian-3-ylamino)-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 110042640
2-[[[(1-acetylpiperidin-4-yl)amino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 119133403
2-[[(2,3-dihydro-1-benzofuran-2-ylmethylamino)-(1,2,3,4-tetrahydronaphthalen-2-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111907662
N,N-dimethyl-2-[[[[1-(1-phenylethyl)piperidin-4-yl]amino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 110040953
2-[[[(3-ethylsulfanylcyclohexyl)amino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110042577
2-[[[2-[di(propan-2-yl)amino]ethylamino]-(1,2,3,4-tetrahydronaphthalen-2-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111906916
N,N-dimethyl-2-[[[(1-phenylpiperidin-3-yl)amino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 110041497
2-[[[2-(4-fluorophenyl)ethylamino]-(1,2,3,4-tetrahydronaphthalen-2-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111906820
2-[[(3,4-dihydro-2H-chromen-4-ylamino)-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111316150

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[(1,2,3,4-tetrahydronaphthalen-2-ylamino)-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide?
The IUPAC name of N,N-dimethyl-2-[[(1,2,3,4-tetrahydronaphthalen-2-ylamino)-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide (CID 111357403) is N,N-dimethyl-2-[[(1,2,3,4-tetrahydronaphthalen-2-ylamino)-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide.
What is the SMILES notation for N,N-dimethyl-2-[[(1,2,3,4-tetrahydronaphthalen-2-ylamino)-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide?
The canonical SMILES for N,N-dimethyl-2-[[(1,2,3,4-tetrahydronaphthalen-2-ylamino)-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide is CN(C)C(=O)C/N=C(\NCc1cccs1)NC1CCc2ccccc2C1.I.
What is the InChIKey of N,N-dimethyl-2-[[(1,2,3,4-tetrahydronaphthalen-2-ylamino)-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide?
The InChIKey is VNGSKJMZYIXIAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4OS.HI/c1-24(2)19(25)14-22-20(21-13-18-8-5-11-26-18)23-17-10-9-15-6-3-4-7-16(15)12-17;/h3-8,11,17H,9-10,12-14H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of N,N-dimethyl-2-[[(1,2,3,4-tetrahydronaphthalen-2-ylamino)-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide?
N,N-dimethyl-2-[[(1,2,3,4-tetrahydronaphthalen-2-ylamino)-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide has a molecular weight of 498.43 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[(1,2,3,4-tetrahydronaphthalen-2-ylamino)-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide is sourced from PubChem (CID 111357403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).