N,N-dimethyl-2-[[[4-(2-phenoxyethyl)piperazin-1-yl]-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide;hydroiodide

C23H34IN5O2S — CID 110038100

IUPACN,N-dimethyl-2-[[[4-(2-phenoxyethyl)piperazin-1-yl]-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide;hydroiodide
SMILESCN(C)C(=O)C/N=C(\NCCc1cccs1)N1CCN(CCOc2ccccc2)CC1.I
InChIInChI=1S/C23H33N5O2S.HI/c1-26(2)22(29)19-25-23(24-11-10-21-9-6-18-31-21)28-14-12-27(13-15-28)16-17-30-20-7-4-3-5-8-20;/h3-9,18H,10-17,19H2,1-2H3,(H,24,25);1H
InChIKeySARNIYGPBFEMRH-UHFFFAOYSA-N
MW571.53 g/mol
LogP2.64
Rot. Bonds9

About N,N-dimethyl-2-[[[4-(2-phenoxyethyl)piperazin-1-yl]-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide;hydroiodide

N,N-dimethyl-2-[[[4-(2-phenoxyethyl)piperazin-1-yl]-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide;hydroiodide (PubChem CID 110038100) has the molecular formula C23H34IN5O2S and a molecular weight of 571.53 g/mol. Its IUPAC name is N,N-dimethyl-2-[[[4-(2-phenoxyethyl)piperazin-1-yl]-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[[4-(2-phenoxyethyl)piperazin-1-yl]-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide;hydroiodide
PubChem CID110038100
Molecular FormulaC23H34IN5O2S
Molecular Weight571.53 g/mol
Exact Mass571.15
IUPAC NameN,N-dimethyl-2-[[[4-(2-phenoxyethyl)piperazin-1-yl]-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide;hydroiodide
SMILESCN(C)C(=O)C/N=C(\NCCc1cccs1)N1CCN(CCOc2ccccc2)CC1.I
InChIInChI=1S/C23H33N5O2S.HI/c1-26(2)22(29)19-25-23(24-11-10-21-9-6-18-31-21)28-14-12-27(13-15-28)16-17-30-20-7-4-3-5-8-20;/h3-9,18H,10-17,19H2,1-2H3,(H,24,25);1H
InChIKeySARNIYGPBFEMRH-UHFFFAOYSA-N
XLogP2.64
TPSA60.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.53
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[[[4-(2-phenoxyethyl)piperazin-1-yl]-(propylamino)methylidene]amino]acetamide
CID 110038095
N,N-dimethyl-2-[[pyrrolidin-1-yl-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide;hydroiodide
CID 111492931
N,N-dimethyl-2-[[[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide;hydroiodide
CID 110038196
N,N-dimethyl-2-[[(2-thiophen-2-ylethylamino)-(4-thiophen-2-ylpiperazin-1-yl)methylidene]amino]acetamide;hydroiodide
CID 110046594
2-[[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110048077
2-[[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110048078
N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[4-(2-phenoxyethyl)piperazin-1-yl]methylidene]amino]acetamide
CID 110038093
2-[[[4-(3-methoxypropoxy)piperidin-1-yl]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110044021
N,N-dimethyl-2-[[(2-phenylethylamino)-(4-thiophen-2-ylpiperazin-1-yl)methylidene]amino]acetamide;hydroiodide
CID 110046572
N,N-dimethyl-2-[[[3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide;hydroiodide
CID 110042025
1-[4-(2-phenoxyethyl)piperazin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 110638111
N-methyl-2-[4-(2-phenoxyethyl)piperazin-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 55362422

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[[4-(2-phenoxyethyl)piperazin-1-yl]-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide;hydroiodide?
The IUPAC name of N,N-dimethyl-2-[[[4-(2-phenoxyethyl)piperazin-1-yl]-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide;hydroiodide (CID 110038100) is N,N-dimethyl-2-[[[4-(2-phenoxyethyl)piperazin-1-yl]-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide;hydroiodide.
What is the SMILES notation for N,N-dimethyl-2-[[[4-(2-phenoxyethyl)piperazin-1-yl]-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide;hydroiodide?
The canonical SMILES for N,N-dimethyl-2-[[[4-(2-phenoxyethyl)piperazin-1-yl]-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide;hydroiodide is CN(C)C(=O)C/N=C(\NCCc1cccs1)N1CCN(CCOc2ccccc2)CC1.I.
What is the InChIKey of N,N-dimethyl-2-[[[4-(2-phenoxyethyl)piperazin-1-yl]-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide;hydroiodide?
The InChIKey is SARNIYGPBFEMRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O2S.HI/c1-26(2)22(29)19-25-23(24-11-10-21-9-6-18-31-21)28-14-12-27(13-15-28)16-17-30-20-7-4-3-5-8-20;/h3-9,18H,10-17,19H2,1-2H3,(H,24,25);1H.
What are the key properties of N,N-dimethyl-2-[[[4-(2-phenoxyethyl)piperazin-1-yl]-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide;hydroiodide?
N,N-dimethyl-2-[[[4-(2-phenoxyethyl)piperazin-1-yl]-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide;hydroiodide has a molecular weight of 571.53 g/mol, XLogP of 2.64, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[[4-(2-phenoxyethyl)piperazin-1-yl]-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide;hydroiodide is sourced from PubChem (CID 110038100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).