2-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine

C23H37ClN4O — CID 111834557

IUPAC2-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine
SMILESCCCN1CCC(N/C(=N/CC2(c3ccccc3Cl)CCOCC2)NCC)CC1
InChIInChI=1S/C23H37ClN4O/c1-3-13-28-14-9-19(10-15-28)27-22(25-4-2)26-18-23(11-16-29-17-12-23)20-7-5-6-8-21(20)24/h5-8,19H,3-4,9-18H2,1-2H3,(H2,25,26,27)
InChIKeySSPMXWNMMTXJIQ-UHFFFAOYSA-N
MW421.03 g/mol
LogP3.82
Rot. Bonds7

About 2-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine

2-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine (PubChem CID 111834557) has the molecular formula C23H37ClN4O and a molecular weight of 421.03 g/mol. Its IUPAC name is 2-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine.

Molecular Properties

Compound Name2-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine
PubChem CID111834557
Molecular FormulaC23H37ClN4O
Molecular Weight421.03 g/mol
Exact Mass420.27
IUPAC Name2-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine
SMILESCCCN1CCC(N/C(=N/CC2(c3ccccc3Cl)CCOCC2)NCC)CC1
InChIInChI=1S/C23H37ClN4O/c1-3-13-28-14-9-19(10-15-28)27-22(25-4-2)26-18-23(11-16-29-17-12-23)20-7-5-6-8-21(20)24/h5-8,19H,3-4,9-18H2,1-2H3,(H2,25,26,27)
InChIKeySSPMXWNMMTXJIQ-UHFFFAOYSA-N
XLogP3.82
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.03
LogP ≤ 53.82
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

1-ethyl-2-[[1-(2-methylphenyl)cyclopropyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111019127
2-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111017133
2-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111837287
1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111827217
1-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111510243
1-cyclopropyl-3-ethyl-2-[(4-phenyloxan-4-yl)methyl]guanidine
CID 110989153
1-(1-benzylpiperidin-4-yl)-2-[[4-(dimethylamino)oxan-4-yl]methyl]-3-ethylguanidine
CID 111779486
1-ethyl-2-[(3-methyloxetan-3-yl)methyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111827119
2-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1-[3-(cyclopropylmethoxy)propyl]-3-ethylguanidine;hydroiodide
CID 111839798
1-ethyl-2-[(2-morpholin-4-ylphenyl)methyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111018035
1-ethyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111019248
2-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-(3-hydroxy-2-phenylpropyl)guanidine
CID 109409357

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine?
The IUPAC name of 2-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine (CID 111834557) is 2-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine.
What is the SMILES notation for 2-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine?
The canonical SMILES for 2-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine is CCCN1CCC(N/C(=N/CC2(c3ccccc3Cl)CCOCC2)NCC)CC1.
What is the InChIKey of 2-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine?
The InChIKey is SSPMXWNMMTXJIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37ClN4O/c1-3-13-28-14-9-19(10-15-28)27-22(25-4-2)26-18-23(11-16-29-17-12-23)20-7-5-6-8-21(20)24/h5-8,19H,3-4,9-18H2,1-2H3,(H2,25,26,27).
What are the key properties of 2-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine?
2-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine has a molecular weight of 421.03 g/mol, XLogP of 3.82, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine is sourced from PubChem (CID 111834557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).