2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-prop-2-ynylguanidine

C18H23Cl2N3O — CID 111850052

IUPAC2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-prop-2-ynylguanidine
SMILESC#CCN/C(=N/CC1(c2ccc(Cl)cc2Cl)CCOCC1)NCC
InChIInChI=1S/C18H23Cl2N3O/c1-3-9-22-17(21-4-2)23-13-18(7-10-24-11-8-18)15-6-5-14(19)12-16(15)20/h1,5-6,12H,4,7-11,13H2,2H3,(H2,21,22,23)
InChIKeyLOMXOTAVHVDSKH-UHFFFAOYSA-N
MW368.31 g/mol
LogP3.23
Rot. Bonds5

About 2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-prop-2-ynylguanidine

2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-prop-2-ynylguanidine (PubChem CID 111850052) has the molecular formula C18H23Cl2N3O and a molecular weight of 368.31 g/mol. Its IUPAC name is 2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-prop-2-ynylguanidine.

Molecular Properties

Compound Name2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-prop-2-ynylguanidine
PubChem CID111850052
Molecular FormulaC18H23Cl2N3O
Molecular Weight368.31 g/mol
Exact Mass367.12
IUPAC Name2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-prop-2-ynylguanidine
SMILESC#CCN/C(=N/CC1(c2ccc(Cl)cc2Cl)CCOCC1)NCC
InChIInChI=1S/C18H23Cl2N3O/c1-3-9-22-17(21-4-2)23-13-18(7-10-24-11-8-18)15-6-5-14(19)12-16(15)20/h1,5-6,12H,4,7-11,13H2,2H3,(H2,21,22,23)
InChIKeyLOMXOTAVHVDSKH-UHFFFAOYSA-N
XLogP3.23
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.31
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(cyclopropylmethyl)-2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-3-ethylguanidine;hydroiodide
CID 111870736
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
4-acetyl-N'-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-N-ethylpiperazine-1-carboximidamide
CID 110962475
1-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine
CID 110967980
2-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-(3-hydroxy-2-phenylpropyl)guanidine
CID 109409357
2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111179536
1-ethyl-2-[(1-phenylcyclopropyl)methyl]-3-prop-2-ynylguanidine
CID 111848565
N'-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111081407
2-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine
CID 111961223
1-(cyclobutylmethyl)-2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111081399

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-prop-2-ynylguanidine?
The IUPAC name of 2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-prop-2-ynylguanidine (CID 111850052) is 2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-prop-2-ynylguanidine.
What is the SMILES notation for 2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-prop-2-ynylguanidine?
The canonical SMILES for 2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-prop-2-ynylguanidine is C#CCN/C(=N/CC1(c2ccc(Cl)cc2Cl)CCOCC1)NCC.
What is the InChIKey of 2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-prop-2-ynylguanidine?
The InChIKey is LOMXOTAVHVDSKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23Cl2N3O/c1-3-9-22-17(21-4-2)23-13-18(7-10-24-11-8-18)15-6-5-14(19)12-16(15)20/h1,5-6,12H,4,7-11,13H2,2H3,(H2,21,22,23).
What are the key properties of 2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-prop-2-ynylguanidine?
2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-prop-2-ynylguanidine has a molecular weight of 368.31 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-prop-2-ynylguanidine is sourced from PubChem (CID 111850052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).