N-ethyl-4-(2-methoxyphenyl)-N'-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide

C21H35IN4O2S — CID 111510555

IUPACN-ethyl-4-(2-methoxyphenyl)-N'-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC1(SC)CCOCC1)N1CCN(c2ccccc2OC)CC1.I
InChIInChI=1S/C21H34N4O2S.HI/c1-4-22-20(23-17-21(28-3)9-15-27-16-10-21)25-13-11-24(12-14-25)18-7-5-6-8-19(18)26-2;/h5-8H,4,9-17H2,1-3H3,(H,22,23);1H
InChIKeyDCLCTBDIVUKXFR-UHFFFAOYSA-N
MW534.51 g/mol
LogP3.31
Rot. Bonds6

About N-ethyl-4-(2-methoxyphenyl)-N'-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide

N-ethyl-4-(2-methoxyphenyl)-N'-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 111510555) has the molecular formula C21H35IN4O2S and a molecular weight of 534.51 g/mol. Its IUPAC name is N-ethyl-4-(2-methoxyphenyl)-N'-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-4-(2-methoxyphenyl)-N'-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide
PubChem CID111510555
Molecular FormulaC21H35IN4O2S
Molecular Weight534.51 g/mol
Exact Mass534.15
IUPAC NameN-ethyl-4-(2-methoxyphenyl)-N'-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC1(SC)CCOCC1)N1CCN(c2ccccc2OC)CC1.I
InChIInChI=1S/C21H34N4O2S.HI/c1-4-22-20(23-17-21(28-3)9-15-27-16-10-21)25-13-11-24(12-14-25)18-7-5-6-8-19(18)26-2;/h5-8H,4,9-17H2,1-3H3,(H,22,23);1H
InChIKeyDCLCTBDIVUKXFR-UHFFFAOYSA-N
XLogP3.31
TPSA49.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.51
LogP ≤ 53.31
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'}

Analyze N-ethyl-4-(2-methoxyphenyl)-N'-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-ethyl-N'-[(4-methylsulfanyloxan-4-yl)methyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 111493455
4-(2,3-dimethylphenyl)-N-ethyl-N'-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111513117
N-ethyl-4-(2-methoxyphenyl)-N'-[(2-morpholin-4-ylphenyl)methyl]piperazine-1-carboximidamide
CID 111133563
N-ethyl-4-(2-methoxyphenyl)-N'-prop-2-ynylpiperazine-1-carboximidamide
CID 75420816
N'-[3-(dimethylamino)propyl]-N-ethyl-4-(2-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111133312
ethyl 4-[N-ethyl-N'-[(4-methylsulfanyloxan-4-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111511282
N-ethyl-4-(2-methoxyphenyl)-N'-[(2-morpholin-4-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111133868
N-ethyl-N'-[2-(2-methoxyethoxy)ethyl]-4-(2-methoxyphenyl)piperazine-1-carboximidamide
CID 111133433
4-benzylidene-N-ethyl-N'-[(4-methylsulfanyloxan-4-yl)methyl]piperidine-1-carboximidamide
CID 109414345
N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethyl-4-(2-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111133244
N-ethyl-4-(2-methoxyphenyl)-N'-[2-(oxolan-2-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111132732
2-[[ethylamino-[4-(2-methoxyphenyl)piperazin-1-yl]methylidene]amino]-N-propylacetamide;hydroiodide
CID 111133838

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-(2-methoxyphenyl)-N'-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-4-(2-methoxyphenyl)-N'-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide (CID 111510555) is N-ethyl-4-(2-methoxyphenyl)-N'-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-4-(2-methoxyphenyl)-N'-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-4-(2-methoxyphenyl)-N'-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CC1(SC)CCOCC1)N1CCN(c2ccccc2OC)CC1.I.
What is the InChIKey of N-ethyl-4-(2-methoxyphenyl)-N'-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide?
The InChIKey is DCLCTBDIVUKXFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O2S.HI/c1-4-22-20(23-17-21(28-3)9-15-27-16-10-21)25-13-11-24(12-14-25)18-7-5-6-8-19(18)26-2;/h5-8H,4,9-17H2,1-3H3,(H,22,23);1H.
What are the key properties of N-ethyl-4-(2-methoxyphenyl)-N'-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide?
N-ethyl-4-(2-methoxyphenyl)-N'-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 534.51 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-(2-methoxyphenyl)-N'-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111510555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).