2-[(2,4-dichlorophenyl)methyl]-1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-ethylguanidine

C18H28Cl2N4O — CID 111782195

IUPAC2-[(2,4-dichlorophenyl)methyl]-1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1ccc(Cl)cc1Cl)NCC1(N(C)C)CCOCC1
InChIInChI=1S/C18H28Cl2N4O/c1-4-21-17(22-12-14-5-6-15(19)11-16(14)20)23-13-18(24(2)3)7-9-25-10-8-18/h5-6,11H,4,7-10,12-13H2,1-3H3,(H2,21,22,23)
InChIKeyXFVLAJXVJCMKSL-UHFFFAOYSA-N
MW387.36 g/mol
LogP3.16
Rot. Bonds6

About 2-[(2,4-dichlorophenyl)methyl]-1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-ethylguanidine

2-[(2,4-dichlorophenyl)methyl]-1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-ethylguanidine (PubChem CID 111782195) has the molecular formula C18H28Cl2N4O and a molecular weight of 387.36 g/mol. Its IUPAC name is 2-[(2,4-dichlorophenyl)methyl]-1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-ethylguanidine.

Molecular Properties

Compound Name2-[(2,4-dichlorophenyl)methyl]-1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-ethylguanidine
PubChem CID111782195
Molecular FormulaC18H28Cl2N4O
Molecular Weight387.36 g/mol
Exact Mass386.16
IUPAC Name2-[(2,4-dichlorophenyl)methyl]-1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1ccc(Cl)cc1Cl)NCC1(N(C)C)CCOCC1
InChIInChI=1S/C18H28Cl2N4O/c1-4-21-17(22-12-14-5-6-15(19)11-16(14)20)23-13-18(24(2)3)7-9-25-10-8-18/h5-6,11H,4,7-10,12-13H2,1-3H3,(H2,21,22,23)
InChIKeyXFVLAJXVJCMKSL-UHFFFAOYSA-N
XLogP3.16
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.36
LogP ≤ 53.16
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'}

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Related Compounds

2-[(2-chlorophenyl)methyl]-1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-ethylguanidine
CID 111781582
1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine
CID 111783643
2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[[1-(hydroxymethyl)cyclopropyl]methyl]guanidine
CID 111965551
2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[(3-hydroxythiolan-3-yl)methyl]guanidine
CID 111908241
2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110972268
2-[[N'-[(2,4-dichlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111198375
2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide
CID 111667677
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[(4-ethylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111827528
1-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine
CID 110967980
2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111198270
N-[2-[[N'-[(2,4-dichlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111197929
2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine
CID 111902565

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dichlorophenyl)methyl]-1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-ethylguanidine?
The IUPAC name of 2-[(2,4-dichlorophenyl)methyl]-1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-ethylguanidine (CID 111782195) is 2-[(2,4-dichlorophenyl)methyl]-1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-ethylguanidine.
What is the SMILES notation for 2-[(2,4-dichlorophenyl)methyl]-1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-ethylguanidine?
The canonical SMILES for 2-[(2,4-dichlorophenyl)methyl]-1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-ethylguanidine is CCN/C(=N\Cc1ccc(Cl)cc1Cl)NCC1(N(C)C)CCOCC1.
What is the InChIKey of 2-[(2,4-dichlorophenyl)methyl]-1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-ethylguanidine?
The InChIKey is XFVLAJXVJCMKSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28Cl2N4O/c1-4-21-17(22-12-14-5-6-15(19)11-16(14)20)23-13-18(24(2)3)7-9-25-10-8-18/h5-6,11H,4,7-10,12-13H2,1-3H3,(H2,21,22,23).
What are the key properties of 2-[(2,4-dichlorophenyl)methyl]-1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-ethylguanidine?
2-[(2,4-dichlorophenyl)methyl]-1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-ethylguanidine has a molecular weight of 387.36 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dichlorophenyl)methyl]-1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-ethylguanidine is sourced from PubChem (CID 111782195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).