2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine

C21H32Cl2N4O2 — CID 111188305

IUPAC2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine
SMILESCCN/C(=N\CC1(c2ccc(Cl)cc2Cl)CCOCC1)NCCN1CCOCC1
InChIInChI=1S/C21H32Cl2N4O2/c1-2-24-20(25-7-8-27-9-13-29-14-10-27)26-16-21(5-11-28-12-6-21)18-4-3-17(22)15-19(18)23/h3-4,15H,2,5-14,16H2,1H3,(H2,24,25,26)
InChIKeyUDKCKDHQOVKJJX-UHFFFAOYSA-N
MW443.42 g/mol
LogP2.93
Rot. Bonds7

About 2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine

2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine (PubChem CID 111188305) has the molecular formula C21H32Cl2N4O2 and a molecular weight of 443.42 g/mol. Its IUPAC name is 2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine.

Molecular Properties

Compound Name2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine
PubChem CID111188305
Molecular FormulaC21H32Cl2N4O2
Molecular Weight443.42 g/mol
Exact Mass442.19
IUPAC Name2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine
SMILESCCN/C(=N\CC1(c2ccc(Cl)cc2Cl)CCOCC1)NCCN1CCOCC1
InChIInChI=1S/C21H32Cl2N4O2/c1-2-24-20(25-7-8-27-9-13-29-14-10-27)26-16-21(5-11-28-12-6-21)18-4-3-17(22)15-19(18)23/h3-4,15H,2,5-14,16H2,1H3,(H2,24,25,26)
InChIKeyUDKCKDHQOVKJJX-UHFFFAOYSA-N
XLogP2.93
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.42
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[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-prop-2-ynylguanidine
CID 111850052
1-(cyclopropylmethyl)-2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-3-ethylguanidine;hydroiodide
CID 111870736
1-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-(2-morpholin-4-ylethyl)guanidine
CID 111188469
2-[[1-(2-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111649851
4-acetyl-N'-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-N-ethylpiperazine-1-carboximidamide
CID 110962475
2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110972268
2-[(3-chloro-4-fluorophenyl)methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111187317
1-ethyl-3-(3-morpholin-4-ylpropyl)-2-[(4-phenyloxan-4-yl)methyl]guanidine
CID 110972749
1-ethyl-2-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110971640
2-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111834557

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine?
The IUPAC name of 2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine (CID 111188305) is 2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine.
What is the SMILES notation for 2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine?
The canonical SMILES for 2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine is CCN/C(=N\CC1(c2ccc(Cl)cc2Cl)CCOCC1)NCCN1CCOCC1.
What is the InChIKey of 2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine?
The InChIKey is UDKCKDHQOVKJJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32Cl2N4O2/c1-2-24-20(25-7-8-27-9-13-29-14-10-27)26-16-21(5-11-28-12-6-21)18-4-3-17(22)15-19(18)23/h3-4,15H,2,5-14,16H2,1H3,(H2,24,25,26).
What are the key properties of 2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine?
2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine has a molecular weight of 443.42 g/mol, XLogP of 2.93, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine is sourced from PubChem (CID 111188305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).