1-[2-(4-chlorophenyl)-2-methylpropyl]-3-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine

C21H35ClN4O2 — CID 111658202

IUPAC1-[2-(4-chlorophenyl)-2-methylpropyl]-3-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine
SMILESCCN/C(=N\CC(C)(O)CN1CCOCC1)NCC(C)(C)c1ccc(Cl)cc1
InChIInChI=1S/C21H35ClN4O2/c1-5-23-19(24-14-20(2,3)17-6-8-18(22)9-7-17)25-15-21(4,27)16-26-10-12-28-13-11-26/h6-9,27H,5,10-16H2,1-4H3,(H2,23,24,25)
InChIKeyVRKZQACMMILQOW-UHFFFAOYSA-N
MW410.99 g/mol
LogP2.26
Rot. Bonds8

About 1-[2-(4-chlorophenyl)-2-methylpropyl]-3-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine

1-[2-(4-chlorophenyl)-2-methylpropyl]-3-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine (PubChem CID 111658202) has the molecular formula C21H35ClN4O2 and a molecular weight of 410.99 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)-2-methylpropyl]-3-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)-2-methylpropyl]-3-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine
PubChem CID111658202
Molecular FormulaC21H35ClN4O2
Molecular Weight410.99 g/mol
Exact Mass410.24
IUPAC Name1-[2-(4-chlorophenyl)-2-methylpropyl]-3-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine
SMILESCCN/C(=N\CC(C)(O)CN1CCOCC1)NCC(C)(C)c1ccc(Cl)cc1
InChIInChI=1S/C21H35ClN4O2/c1-5-23-19(24-14-20(2,3)17-6-8-18(22)9-7-17)25-15-21(4,27)16-26-10-12-28-13-11-26/h6-9,27H,5,10-16H2,1-4H3,(H2,23,24,25)
InChIKeyVRKZQACMMILQOW-UHFFFAOYSA-N
XLogP2.26
TPSA69.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.99
LogP ≤ 52.26
H-Bond Donors ≤ 53
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

1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine
CID 111658482
1-[[1-(4-chlorophenyl)cyclobutyl]methyl]-3-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine
CID 111658428
2-[2-(4-chlorophenyl)-2-methylpropyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111188054
1-[2-(5-chlorothiophen-2-yl)ethyl]-3-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine
CID 111657308
1-(2-ethoxyethyl)-3-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine
CID 111658184
2-[(2-chlorophenyl)methyl]-1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine
CID 111658458
1-ethyl-3-hexyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine
CID 111658944
1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine
CID 111658320
2-[(5-bromo-2-fluorophenyl)methyl]-1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111658655
1-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111658033
1-[(1-benzylpiperidin-2-yl)methyl]-3-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine
CID 111657274
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine
CID 111658406

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)-2-methylpropyl]-3-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine?
The IUPAC name of 1-[2-(4-chlorophenyl)-2-methylpropyl]-3-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine (CID 111658202) is 1-[2-(4-chlorophenyl)-2-methylpropyl]-3-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine.
What is the SMILES notation for 1-[2-(4-chlorophenyl)-2-methylpropyl]-3-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine?
The canonical SMILES for 1-[2-(4-chlorophenyl)-2-methylpropyl]-3-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine is CCN/C(=N\CC(C)(O)CN1CCOCC1)NCC(C)(C)c1ccc(Cl)cc1.
What is the InChIKey of 1-[2-(4-chlorophenyl)-2-methylpropyl]-3-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine?
The InChIKey is VRKZQACMMILQOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35ClN4O2/c1-5-23-19(24-14-20(2,3)17-6-8-18(22)9-7-17)25-15-21(4,27)16-26-10-12-28-13-11-26/h6-9,27H,5,10-16H2,1-4H3,(H2,23,24,25).
What are the key properties of 1-[2-(4-chlorophenyl)-2-methylpropyl]-3-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine?
1-[2-(4-chlorophenyl)-2-methylpropyl]-3-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine has a molecular weight of 410.99 g/mol, XLogP of 2.26, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)-2-methylpropyl]-3-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine is sourced from PubChem (CID 111658202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).