2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-1-(2-thiophen-2-ylethyl)guanidine

C19H23Cl2N3OS — CID 111081390

IUPAC2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-1-(2-thiophen-2-ylethyl)guanidine
SMILESN/C(=N\CC1(c2ccc(Cl)cc2Cl)CCOCC1)NCCc1cccs1
InChIInChI=1S/C19H23Cl2N3OS/c20-14-3-4-16(17(21)12-14)19(6-9-25-10-7-19)13-24-18(22)23-8-5-15-2-1-11-26-15/h1-4,11-12H,5-10,13H2,(H3,22,23,24)
InChIKeySKODAXUHRYKOKK-UHFFFAOYSA-N
MW412.39 g/mol
LogP4.25
Rot. Bonds6

About 2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-1-(2-thiophen-2-ylethyl)guanidine

2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-1-(2-thiophen-2-ylethyl)guanidine (PubChem CID 111081390) has the molecular formula C19H23Cl2N3OS and a molecular weight of 412.39 g/mol. Its IUPAC name is 2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-1-(2-thiophen-2-ylethyl)guanidine.

Molecular Properties

Compound Name2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-1-(2-thiophen-2-ylethyl)guanidine
PubChem CID111081390
Molecular FormulaC19H23Cl2N3OS
Molecular Weight412.39 g/mol
Exact Mass411.09
IUPAC Name2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-1-(2-thiophen-2-ylethyl)guanidine
SMILESN/C(=N\CC1(c2ccc(Cl)cc2Cl)CCOCC1)NCCc1cccs1
InChIInChI=1S/C19H23Cl2N3OS/c20-14-3-4-16(17(21)12-14)19(6-9-25-10-7-19)13-24-18(22)23-8-5-15-2-1-11-26-15/h1-4,11-12H,5-10,13H2,(H3,22,23,24)
InChIKeySKODAXUHRYKOKK-UHFFFAOYSA-N
XLogP4.25
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.39
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-1-(2-thiophen-2-ylethyl)guanidine 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

2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111081389
2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111080955
1-(cyclobutylmethyl)-2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111081399
2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide
CID 111081118
N'-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111081407
2-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 122081892
2-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1-prop-2-enylguanidine;hydroiodide
CID 111464779
2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111059321
2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-prop-2-ynylguanidine
CID 111850052
2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109472243
2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-1-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide
CID 111897188
2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111188305

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-1-(2-thiophen-2-ylethyl)guanidine?
The IUPAC name of 2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-1-(2-thiophen-2-ylethyl)guanidine (CID 111081390) is 2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-1-(2-thiophen-2-ylethyl)guanidine.
What is the SMILES notation for 2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-1-(2-thiophen-2-ylethyl)guanidine?
The canonical SMILES for 2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-1-(2-thiophen-2-ylethyl)guanidine is N/C(=N\CC1(c2ccc(Cl)cc2Cl)CCOCC1)NCCc1cccs1.
What is the InChIKey of 2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-1-(2-thiophen-2-ylethyl)guanidine?
The InChIKey is SKODAXUHRYKOKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23Cl2N3OS/c20-14-3-4-16(17(21)12-14)19(6-9-25-10-7-19)13-24-18(22)23-8-5-15-2-1-11-26-15/h1-4,11-12H,5-10,13H2,(H3,22,23,24).
What are the key properties of 2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-1-(2-thiophen-2-ylethyl)guanidine?
2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-1-(2-thiophen-2-ylethyl)guanidine has a molecular weight of 412.39 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-1-(2-thiophen-2-ylethyl)guanidine is sourced from PubChem (CID 111081390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).