2-[[[4-(2-methoxyphenyl)piperazin-1-yl]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C21H34IN5O3 — CID 111538321

IUPAC2-[[[4-(2-methoxyphenyl)piperazin-1-yl]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCOc1ccccc1N1CCN(/C(=N/CC(=O)N(C)C)NCC2CCCO2)CC1.I
InChIInChI=1S/C21H33N5O3.HI/c1-24(2)20(27)16-23-21(22-15-17-7-6-14-29-17)26-12-10-25(11-13-26)18-8-4-5-9-19(18)28-3;/h4-5,8-9,17H,6-7,10-16H2,1-3H3,(H,22,23);1H
InChIKeyHCSQCOGEIRLBCL-UHFFFAOYSA-N
MW531.44 g/mol
LogP1.65
Rot. Bonds6

About 2-[[[4-(2-methoxyphenyl)piperazin-1-yl]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[[4-(2-methoxyphenyl)piperazin-1-yl]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111538321) has the molecular formula C21H34IN5O3 and a molecular weight of 531.44 g/mol. Its IUPAC name is 2-[[[4-(2-methoxyphenyl)piperazin-1-yl]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[[4-(2-methoxyphenyl)piperazin-1-yl]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID111538321
Molecular FormulaC21H34IN5O3
Molecular Weight531.44 g/mol
Exact Mass531.17
IUPAC Name2-[[[4-(2-methoxyphenyl)piperazin-1-yl]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCOc1ccccc1N1CCN(/C(=N/CC(=O)N(C)C)NCC2CCCO2)CC1.I
InChIInChI=1S/C21H33N5O3.HI/c1-24(2)20(27)16-23-21(22-15-17-7-6-14-29-17)26-12-10-25(11-13-26)18-8-4-5-9-19(18)28-3;/h4-5,8-9,17H,6-7,10-16H2,1-3H3,(H,22,23);1H
InChIKeyHCSQCOGEIRLBCL-UHFFFAOYSA-N
XLogP1.65
TPSA69.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.44
LogP ≤ 51.65
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

2-[[[4-(2,3-dimethylphenyl)piperazin-1-yl]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111541389
N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-(4-phenylpiperazin-1-yl)methylidene]amino]acetamide
CID 111493472
2-[[[4-(4-methoxyphenyl)piperazin-1-yl]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111541432
2-[[(cyclopentylamino)-[4-(2-methoxyphenyl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide
CID 110037277
2-[[[[1-(2-methoxyphenyl)pyrrolidin-3-yl]amino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110046410
2-[[(4-benzylpiperidin-1-yl)-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111538791
N-ethyl-4-(2-methoxyphenyl)-N'-[2-(oxolan-2-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111132732
ethyl 4-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(oxolan-2-ylmethyl)carbamimidoyl]piperazine-1-carboxylate
CID 111539222
N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-pyrrolidin-1-ylmethylidene]amino]acetamide;hydroiodide
CID 111546444
N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[4-(2-phenoxyethyl)piperazin-1-yl]methylidene]amino]acetamide
CID 110038093
N,N-dimethyl-2-[[[4-(2-methylpropyl)piperazin-1-yl]-(oxolan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 111650247
N,N-dimethyl-2-[[(3-methyl-4-phenylpiperidin-1-yl)-(oxolan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 110044338

Frequently Asked Questions

What is the IUPAC name of 2-[[[4-(2-methoxyphenyl)piperazin-1-yl]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[[4-(2-methoxyphenyl)piperazin-1-yl]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 111538321) is 2-[[[4-(2-methoxyphenyl)piperazin-1-yl]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[[4-(2-methoxyphenyl)piperazin-1-yl]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[[4-(2-methoxyphenyl)piperazin-1-yl]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is COc1ccccc1N1CCN(/C(=N/CC(=O)N(C)C)NCC2CCCO2)CC1.I.
What is the InChIKey of 2-[[[4-(2-methoxyphenyl)piperazin-1-yl]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is HCSQCOGEIRLBCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O3.HI/c1-24(2)20(27)16-23-21(22-15-17-7-6-14-29-17)26-12-10-25(11-13-26)18-8-4-5-9-19(18)28-3;/h4-5,8-9,17H,6-7,10-16H2,1-3H3,(H,22,23);1H.
What are the key properties of 2-[[[4-(2-methoxyphenyl)piperazin-1-yl]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[[4-(2-methoxyphenyl)piperazin-1-yl]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 531.44 g/mol, XLogP of 1.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[4-(2-methoxyphenyl)piperazin-1-yl]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111538321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).