N,N-dimethyl-2-[[[[1-(1-phenylethyl)piperidin-4-yl]amino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide

C23H34IN5OS — CID 110040953

IUPACN,N-dimethyl-2-[[[[1-(1-phenylethyl)piperidin-4-yl]amino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
SMILESCC(c1ccccc1)N1CCC(N/C(=N/CC(=O)N(C)C)NCc2cccs2)CC1.I
InChIInChI=1S/C23H33N5OS.HI/c1-18(19-8-5-4-6-9-19)28-13-11-20(12-14-28)26-23(25-17-22(29)27(2)3)24-16-21-10-7-15-30-21;/h4-10,15,18,20H,11-14,16-17H2,1-3H3,(H2,24,25,26);1H
InChIKeyMLLSBPDZUOCESA-UHFFFAOYSA-N
MW555.53 g/mol
LogP3.72
Rot. Bonds7

About N,N-dimethyl-2-[[[[1-(1-phenylethyl)piperidin-4-yl]amino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide

N,N-dimethyl-2-[[[[1-(1-phenylethyl)piperidin-4-yl]amino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide (PubChem CID 110040953) has the molecular formula C23H34IN5OS and a molecular weight of 555.53 g/mol. Its IUPAC name is N,N-dimethyl-2-[[[[1-(1-phenylethyl)piperidin-4-yl]amino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[[[1-(1-phenylethyl)piperidin-4-yl]amino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
PubChem CID110040953
Molecular FormulaC23H34IN5OS
Molecular Weight555.53 g/mol
Exact Mass555.15
IUPAC NameN,N-dimethyl-2-[[[[1-(1-phenylethyl)piperidin-4-yl]amino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
SMILESCC(c1ccccc1)N1CCC(N/C(=N/CC(=O)N(C)C)NCc2cccs2)CC1.I
InChIInChI=1S/C23H33N5OS.HI/c1-18(19-8-5-4-6-9-19)28-13-11-20(12-14-28)26-23(25-17-22(29)27(2)3)24-16-21-10-7-15-30-21;/h4-10,15,18,20H,11-14,16-17H2,1-3H3,(H2,24,25,26);1H
InChIKeyMLLSBPDZUOCESA-UHFFFAOYSA-N
XLogP3.72
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.53
LogP ≤ 53.72
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

2-[[[(1-acetylpiperidin-4-yl)amino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 119133403
N,N-dimethyl-2-[[[(4-phenylcyclohexyl)amino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 110039506
2-[[(cyclopentylamino)-[[1-(1-phenylethyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide
CID 110040928
N,N-dimethyl-2-[[[(1-phenylpiperidin-3-yl)amino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 110041497
N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-[[1-(1-phenylethyl)piperidin-4-yl]amino]methylidene]amino]acetamide;hydroiodide
CID 110040963
N,N-dimethyl-2-[[[[1-(6-methyl-2-pyridinyl)piperidin-4-yl]amino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 110041551
2-[[(3-ethoxypropylamino)-[[1-(1-phenylethyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide
CID 110040960
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-[[(thian-3-ylamino)-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 110042640
N,N-dimethyl-2-[[[(1-pyridin-2-ylpyrrolidin-3-yl)amino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide
CID 110049030
2-[[[[1-(2-methoxyphenyl)pyrrolidin-3-yl]amino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110046429

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[[[1-(1-phenylethyl)piperidin-4-yl]amino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide?
The IUPAC name of N,N-dimethyl-2-[[[[1-(1-phenylethyl)piperidin-4-yl]amino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide (CID 110040953) is N,N-dimethyl-2-[[[[1-(1-phenylethyl)piperidin-4-yl]amino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide.
What is the SMILES notation for N,N-dimethyl-2-[[[[1-(1-phenylethyl)piperidin-4-yl]amino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide?
The canonical SMILES for N,N-dimethyl-2-[[[[1-(1-phenylethyl)piperidin-4-yl]amino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide is CC(c1ccccc1)N1CCC(N/C(=N/CC(=O)N(C)C)NCc2cccs2)CC1.I.
What is the InChIKey of N,N-dimethyl-2-[[[[1-(1-phenylethyl)piperidin-4-yl]amino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide?
The InChIKey is MLLSBPDZUOCESA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5OS.HI/c1-18(19-8-5-4-6-9-19)28-13-11-20(12-14-28)26-23(25-17-22(29)27(2)3)24-16-21-10-7-15-30-21;/h4-10,15,18,20H,11-14,16-17H2,1-3H3,(H2,24,25,26);1H.
What are the key properties of N,N-dimethyl-2-[[[[1-(1-phenylethyl)piperidin-4-yl]amino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide?
N,N-dimethyl-2-[[[[1-(1-phenylethyl)piperidin-4-yl]amino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide has a molecular weight of 555.53 g/mol, XLogP of 3.72, 7 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-(1-phenylethyl)piperidin-4-yl]amino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide is sourced from PubChem (CID 110040953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).