2-[(2-chlorophenyl)methyl]-1-ethyl-3-[2-hydroxy-3-(1-phenylethoxy)propyl]guanidine

C21H28ClN3O2 — CID 111175643

IUPAC2-[(2-chlorophenyl)methyl]-1-ethyl-3-[2-hydroxy-3-(1-phenylethoxy)propyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1Cl)NCC(O)COC(C)c1ccccc1
InChIInChI=1S/C21H28ClN3O2/c1-3-23-21(24-13-18-11-7-8-12-20(18)22)25-14-19(26)15-27-16(2)17-9-5-4-6-10-17/h4-12,16,19,26H,3,13-15H2,1-2H3,(H2,23,24,25)
InChIKeyMJLLOIGOGIUBFT-UHFFFAOYSA-N
MW389.93 g/mol
LogP3.53
Rot. Bonds9

About 2-[(2-chlorophenyl)methyl]-1-ethyl-3-[2-hydroxy-3-(1-phenylethoxy)propyl]guanidine

2-[(2-chlorophenyl)methyl]-1-ethyl-3-[2-hydroxy-3-(1-phenylethoxy)propyl]guanidine (PubChem CID 111175643) has the molecular formula C21H28ClN3O2 and a molecular weight of 389.93 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl]-1-ethyl-3-[2-hydroxy-3-(1-phenylethoxy)propyl]guanidine.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methyl]-1-ethyl-3-[2-hydroxy-3-(1-phenylethoxy)propyl]guanidine
PubChem CID111175643
Molecular FormulaC21H28ClN3O2
Molecular Weight389.93 g/mol
Exact Mass389.19
IUPAC Name2-[(2-chlorophenyl)methyl]-1-ethyl-3-[2-hydroxy-3-(1-phenylethoxy)propyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1Cl)NCC(O)COC(C)c1ccccc1
InChIInChI=1S/C21H28ClN3O2/c1-3-23-21(24-13-18-11-7-8-12-20(18)22)25-14-19(26)15-27-16(2)17-9-5-4-6-10-17/h4-12,16,19,26H,3,13-15H2,1-2H3,(H2,23,24,25)
InChIKeyMJLLOIGOGIUBFT-UHFFFAOYSA-N
XLogP3.53
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.93
LogP ≤ 53.53
H-Bond Donors ≤ 53
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-ethyl-3-(2-hydroxy-3-phenylpropyl)guanidine;hydroiodide
CID 111174107
2-[(2-chlorophenyl)methyl]-1,3-diethylguanidine;hydroiodide
CID 110924859
2-[(2-chlorophenyl)methyl]-1-ethyl-3-[2-hydroxy-2-(4-methylphenyl)ethyl]guanidine;hydroiodide
CID 111174473
1-ethyl-2-[2-hydroxy-3-(1-phenylethoxy)propyl]-3-(3-methylbutyl)guanidine
CID 110977869
2-[(2-chlorophenyl)methyl]-1-[2-[cyclopropyl(methyl)amino]propyl]-3-ethylguanidine
CID 111174849
2-[(2-chlorophenyl)methyl]-1-[2-[cyclopropyl(methyl)amino]propyl]-3-ethylguanidine;hydroiodide
CID 111174848
1-ethyl-2-[2-hydroxy-3-(1-phenylethoxy)propyl]-3-pentylguanidine;hydroiodide
CID 111130459
1-ethyl-2-[2-hydroxy-3-(1-phenylethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109473482
2-[(2-chlorophenyl)methyl]-1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine
CID 111175681
2-[(2-chlorophenyl)methyl]-1-ethyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine
CID 111174641
2-[(2-chlorophenyl)methyl]-1-ethyl-3-[[2-(methoxymethyl)phenyl]methyl]guanidine
CID 111175417
1-ethyl-2-[2-hydroxy-3-(1-phenylethoxy)propyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111011882

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl]-1-ethyl-3-[2-hydroxy-3-(1-phenylethoxy)propyl]guanidine?
The IUPAC name of 2-[(2-chlorophenyl)methyl]-1-ethyl-3-[2-hydroxy-3-(1-phenylethoxy)propyl]guanidine (CID 111175643) is 2-[(2-chlorophenyl)methyl]-1-ethyl-3-[2-hydroxy-3-(1-phenylethoxy)propyl]guanidine.
What is the SMILES notation for 2-[(2-chlorophenyl)methyl]-1-ethyl-3-[2-hydroxy-3-(1-phenylethoxy)propyl]guanidine?
The canonical SMILES for 2-[(2-chlorophenyl)methyl]-1-ethyl-3-[2-hydroxy-3-(1-phenylethoxy)propyl]guanidine is CCN/C(=N\Cc1ccccc1Cl)NCC(O)COC(C)c1ccccc1.
What is the InChIKey of 2-[(2-chlorophenyl)methyl]-1-ethyl-3-[2-hydroxy-3-(1-phenylethoxy)propyl]guanidine?
The InChIKey is MJLLOIGOGIUBFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN3O2/c1-3-23-21(24-13-18-11-7-8-12-20(18)22)25-14-19(26)15-27-16(2)17-9-5-4-6-10-17/h4-12,16,19,26H,3,13-15H2,1-2H3,(H2,23,24,25).
What are the key properties of 2-[(2-chlorophenyl)methyl]-1-ethyl-3-[2-hydroxy-3-(1-phenylethoxy)propyl]guanidine?
2-[(2-chlorophenyl)methyl]-1-ethyl-3-[2-hydroxy-3-(1-phenylethoxy)propyl]guanidine has a molecular weight of 389.93 g/mol, XLogP of 3.53, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methyl]-1-ethyl-3-[2-hydroxy-3-(1-phenylethoxy)propyl]guanidine is sourced from PubChem (CID 111175643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).