2-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine

C23H31ClN4O3 — CID 111054735

IUPAC2-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
SMILESCOc1ccc(CCN/C(N)=N/CC(c2ccccc2Cl)N2CCOCC2)cc1OC
InChIInChI=1S/C23H31ClN4O3/c1-29-21-8-7-17(15-22(21)30-2)9-10-26-23(25)27-16-20(28-11-13-31-14-12-28)18-5-3-4-6-19(18)24/h3-8,15,20H,9-14,16H2,1-2H3,(H3,25,26,27)
InChIKeySYBODSRGKWFNIC-UHFFFAOYSA-N
MW446.98 g/mol
LogP2.88
Rot. Bonds9

About 2-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine

2-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine (PubChem CID 111054735) has the molecular formula C23H31ClN4O3 and a molecular weight of 446.98 g/mol. Its IUPAC name is 2-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine.

Molecular Properties

Compound Name2-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
PubChem CID111054735
Molecular FormulaC23H31ClN4O3
Molecular Weight446.98 g/mol
Exact Mass446.21
IUPAC Name2-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
SMILESCOc1ccc(CCN/C(N)=N/CC(c2ccccc2Cl)N2CCOCC2)cc1OC
InChIInChI=1S/C23H31ClN4O3/c1-29-21-8-7-17(15-22(21)30-2)9-10-26-23(25)27-16-20(28-11-13-31-14-12-28)18-5-3-4-6-19(18)24/h3-8,15,20H,9-14,16H2,1-2H3,(H3,25,26,27)
InChIKeySYBODSRGKWFNIC-UHFFFAOYSA-N
XLogP2.88
TPSA81.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.98
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(3,4-dimethoxyphenyl)ethyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111029765
2-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide
CID 111054728
2-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-1-(1-methoxypropan-2-yl)guanidine
CID 111054785
1-tert-butyl-2-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111054726
2-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111054784
2-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]guanidine
CID 110914972
2-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-1-(3-ethylphenyl)guanidine
CID 111054747
2-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-1-[2-(4-methoxyphenyl)ethyl]guanidine
CID 110926379
2-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-1-phenylguanidine;hydroiodide
CID 110925272
2-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-1-(3-methylphenyl)guanidine
CID 111054709
2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-(2-methoxyethyl)guanidine;hydroiodide
CID 110914487
1-[2-(4-methoxyphenyl)ethyl]-2-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine
CID 110925402

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine?
The IUPAC name of 2-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine (CID 111054735) is 2-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine.
What is the SMILES notation for 2-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine?
The canonical SMILES for 2-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine is COc1ccc(CCN/C(N)=N/CC(c2ccccc2Cl)N2CCOCC2)cc1OC.
What is the InChIKey of 2-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine?
The InChIKey is SYBODSRGKWFNIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClN4O3/c1-29-21-8-7-17(15-22(21)30-2)9-10-26-23(25)27-16-20(28-11-13-31-14-12-28)18-5-3-4-6-19(18)24/h3-8,15,20H,9-14,16H2,1-2H3,(H3,25,26,27).
What are the key properties of 2-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine?
2-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine has a molecular weight of 446.98 g/mol, XLogP of 2.88, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine is sourced from PubChem (CID 111054735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).