N,N-dimethyl-2-[[[(1-phenylpiperidin-3-yl)amino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide

C21H30IN5OS — CID 110041497

IUPACN,N-dimethyl-2-[[[(1-phenylpiperidin-3-yl)amino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
SMILESCN(C)C(=O)C/N=C(\NCc1cccs1)NC1CCCN(c2ccccc2)C1.I
InChIInChI=1S/C21H29N5OS.HI/c1-25(2)20(27)15-23-21(22-14-19-11-7-13-28-19)24-17-8-6-12-26(16-17)18-9-4-3-5-10-18;/h3-5,7,9-11,13,17H,6,8,12,14-16H2,1-2H3,(H2,22,23,24);1H
InChIKeyYLZPIBHTFIFCGT-UHFFFAOYSA-N
MW527.48 g/mol
LogP3.16
Rot. Bonds6

About N,N-dimethyl-2-[[[(1-phenylpiperidin-3-yl)amino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide

N,N-dimethyl-2-[[[(1-phenylpiperidin-3-yl)amino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide (PubChem CID 110041497) has the molecular formula C21H30IN5OS and a molecular weight of 527.48 g/mol. Its IUPAC name is N,N-dimethyl-2-[[[(1-phenylpiperidin-3-yl)amino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[[(1-phenylpiperidin-3-yl)amino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
PubChem CID110041497
Molecular FormulaC21H30IN5OS
Molecular Weight527.48 g/mol
Exact Mass527.12
IUPAC NameN,N-dimethyl-2-[[[(1-phenylpiperidin-3-yl)amino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
SMILESCN(C)C(=O)C/N=C(\NCc1cccs1)NC1CCCN(c2ccccc2)C1.I
InChIInChI=1S/C21H29N5OS.HI/c1-25(2)20(27)15-23-21(22-14-19-11-7-13-28-19)24-17-8-6-12-26(16-17)18-9-4-3-5-10-18;/h3-5,7,9-11,13,17H,6,8,12,14-16H2,1-2H3,(H2,22,23,24);1H
InChIKeyYLZPIBHTFIFCGT-UHFFFAOYSA-N
XLogP3.16
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.48
LogP ≤ 53.16
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-[[[(1-pyridin-2-ylpyrrolidin-3-yl)amino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide
CID 110049030
2-[[[[1-(3-fluorophenyl)piperidin-3-yl]amino]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110041282
N,N-dimethyl-2-[[[(4-phenylcyclohexyl)amino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 110039506
N,N-dimethyl-2-[[[[1-(1-phenylethyl)piperidin-4-yl]amino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 110040953
2-[[[[1-(2-methoxyphenyl)pyrrolidin-3-yl]amino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110046429
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
N,N-dimethyl-2-[[[(1-phenylpyrrolidin-3-yl)amino]-(propylamino)methylidene]amino]acetamide;hydroiodide
CID 110040250
N,N-dimethyl-2-[[(1,2,3,4-tetrahydronaphthalen-2-ylamino)-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 111357403
N,N-dimethyl-2-[[[[1-(5-methyl-2-pyridinyl)piperidin-4-yl]amino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 110040544
N,N-dimethyl-2-[[[(1-phenylpyrrolidin-3-yl)amino]-(propylamino)methylidene]amino]acetamide
CID 110040251
2-[[[(3-ethylsulfanylcyclohexyl)amino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110042577

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[[(1-phenylpiperidin-3-yl)amino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide?
The IUPAC name of N,N-dimethyl-2-[[[(1-phenylpiperidin-3-yl)amino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide (CID 110041497) is N,N-dimethyl-2-[[[(1-phenylpiperidin-3-yl)amino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide.
What is the SMILES notation for N,N-dimethyl-2-[[[(1-phenylpiperidin-3-yl)amino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide?
The canonical SMILES for N,N-dimethyl-2-[[[(1-phenylpiperidin-3-yl)amino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide is CN(C)C(=O)C/N=C(\NCc1cccs1)NC1CCCN(c2ccccc2)C1.I.
What is the InChIKey of N,N-dimethyl-2-[[[(1-phenylpiperidin-3-yl)amino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide?
The InChIKey is YLZPIBHTFIFCGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5OS.HI/c1-25(2)20(27)15-23-21(22-14-19-11-7-13-28-19)24-17-8-6-12-26(16-17)18-9-4-3-5-10-18;/h3-5,7,9-11,13,17H,6,8,12,14-16H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of N,N-dimethyl-2-[[[(1-phenylpiperidin-3-yl)amino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide?
N,N-dimethyl-2-[[[(1-phenylpiperidin-3-yl)amino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide has a molecular weight of 527.48 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[[(1-phenylpiperidin-3-yl)amino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide is sourced from PubChem (CID 110041497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).