1-[1-(3,4-dichlorophenyl)ethyl]-3-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]guanidine

C21H27Cl2N3O3 — CID 111321880

IUPAC1-[1-(3,4-dichlorophenyl)ethyl]-3-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(OCCO)c(OC)c1)NC(C)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H27Cl2N3O3/c1-4-24-21(26-14(2)16-6-7-17(22)18(23)12-16)25-13-15-5-8-19(29-10-9-27)20(11-15)28-3/h5-8,11-12,14,27H,4,9-10,13H2,1-3H3,(H2,24,25,26)
InChIKeyKGYSBTHTQBPNAK-UHFFFAOYSA-N
MW440.37 g/mol
LogP4.19
Rot. Bonds9

About 1-[1-(3,4-dichlorophenyl)ethyl]-3-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]guanidine

1-[1-(3,4-dichlorophenyl)ethyl]-3-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]guanidine (PubChem CID 111321880) has the molecular formula C21H27Cl2N3O3 and a molecular weight of 440.37 g/mol. Its IUPAC name is 1-[1-(3,4-dichlorophenyl)ethyl]-3-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[1-(3,4-dichlorophenyl)ethyl]-3-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]guanidine
PubChem CID111321880
Molecular FormulaC21H27Cl2N3O3
Molecular Weight440.37 g/mol
Exact Mass439.14
IUPAC Name1-[1-(3,4-dichlorophenyl)ethyl]-3-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(OCCO)c(OC)c1)NC(C)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H27Cl2N3O3/c1-4-24-21(26-14(2)16-6-7-17(22)18(23)12-16)25-13-15-5-8-19(29-10-9-27)20(11-15)28-3/h5-8,11-12,14,27H,4,9-10,13H2,1-3H3,(H2,24,25,26)
InChIKeyKGYSBTHTQBPNAK-UHFFFAOYSA-N
XLogP4.19
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.37
LogP ≤ 54.19
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-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-3-(1-phenylethyl)guanidine;hydroiodide
CID 110949461
1-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-3-[1-(5-methylfuran-2-yl)ethyl]guanidine;hydroiodide
CID 111366562
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]guanidine;hydroiodide
CID 110999352
1-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-3-[(4-methylphenyl)methyl]guanidine
CID 111243541
2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111000326
1-ethyl-3-[(1R)-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]ethyl]urea
CID 94192184
1-ethyl-3-[(4-fluorophenyl)methyl]-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]guanidine
CID 111231089
2-[(3-ethoxy-4-methoxyphenyl)methyl]-1-ethyl-3-propan-2-ylguanidine
CID 111780475
1-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-propylguanidine
CID 111228307
2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-(2-methylpropyl)guanidine
CID 111178206
1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111382526
N-[(1R)-1-(3,4-dichlorophenyl)ethyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 8025380

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4-dichlorophenyl)ethyl]-3-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]guanidine?
The IUPAC name of 1-[1-(3,4-dichlorophenyl)ethyl]-3-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]guanidine (CID 111321880) is 1-[1-(3,4-dichlorophenyl)ethyl]-3-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]guanidine.
What is the SMILES notation for 1-[1-(3,4-dichlorophenyl)ethyl]-3-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]guanidine?
The canonical SMILES for 1-[1-(3,4-dichlorophenyl)ethyl]-3-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]guanidine is CCN/C(=N\Cc1ccc(OCCO)c(OC)c1)NC(C)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-[1-(3,4-dichlorophenyl)ethyl]-3-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]guanidine?
The InChIKey is KGYSBTHTQBPNAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27Cl2N3O3/c1-4-24-21(26-14(2)16-6-7-17(22)18(23)12-16)25-13-15-5-8-19(29-10-9-27)20(11-15)28-3/h5-8,11-12,14,27H,4,9-10,13H2,1-3H3,(H2,24,25,26).
What are the key properties of 1-[1-(3,4-dichlorophenyl)ethyl]-3-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]guanidine?
1-[1-(3,4-dichlorophenyl)ethyl]-3-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]guanidine has a molecular weight of 440.37 g/mol, XLogP of 4.19, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,4-dichlorophenyl)ethyl]-3-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]guanidine is sourced from PubChem (CID 111321880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).