1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine

C23H31ClN4O2 — CID 111374243

IUPAC1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1CN1CCOCC1)NCC(O)c1ccc(Cl)cc1
InChIInChI=1S/C23H31ClN4O2/c1-2-25-23(27-16-22(29)18-7-9-21(24)10-8-18)26-15-19-5-3-4-6-20(19)17-28-11-13-30-14-12-28/h3-10,22,29H,2,11-17H2,1H3,(H2,25,26,27)
InChIKeyCBDYDDNYXQZVNS-UHFFFAOYSA-N
MW430.98 g/mol
LogP2.96
Rot. Bonds8

About 1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine

1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine (PubChem CID 111374243) has the molecular formula C23H31ClN4O2 and a molecular weight of 430.98 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
PubChem CID111374243
Molecular FormulaC23H31ClN4O2
Molecular Weight430.98 g/mol
Exact Mass430.21
IUPAC Name1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1CN1CCOCC1)NCC(O)c1ccc(Cl)cc1
InChIInChI=1S/C23H31ClN4O2/c1-2-25-23(27-16-22(29)18-7-9-21(24)10-8-18)26-15-19-5-3-4-6-20(19)17-28-11-13-30-14-12-28/h3-10,22,29H,2,11-17H2,1H3,(H2,25,26,27)
InChIKeyCBDYDDNYXQZVNS-UHFFFAOYSA-N
XLogP2.96
TPSA69.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.98
LogP ≤ 52.96
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-(dimethylamino)-2-phenylethyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111374388
1-[2-(dimethylamino)-3-phenylpropyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111375145
N-[2-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111375164
1-ethyl-3-[2-(4-methylpiperazin-1-yl)propyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111375532
1-butyl-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111151367
1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111375493
1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111502610
1-ethyl-3-[2-(3-methylmorpholin-4-yl)propyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111839279
1-ethyl-3-[2-(4-methylpiperidin-1-yl)propyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111375512
1-tert-butyl-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 110966606
1-ethyl-3-[2-(2-methoxyphenoxy)propyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111503525
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111248849

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine (CID 111374243) is 1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccccc1CN1CCOCC1)NCC(O)c1ccc(Cl)cc1.
What is the InChIKey of 1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine?
The InChIKey is CBDYDDNYXQZVNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClN4O2/c1-2-25-23(27-16-22(29)18-7-9-21(24)10-8-18)26-15-19-5-3-4-6-20(19)17-28-11-13-30-14-12-28/h3-10,22,29H,2,11-17H2,1H3,(H2,25,26,27).
What are the key properties of 1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine?
1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine has a molecular weight of 430.98 g/mol, XLogP of 2.96, 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-hydroxyethyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111374243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).