2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-(3,5-dimethylphenyl)guanidine

C23H32N4O3 — CID 111028252

IUPAC2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-(3,5-dimethylphenyl)guanidine
SMILESCOc1ccc(C(C/N=C(\N)Nc2cc(C)cc(C)c2)N2CCOCC2)cc1OC
InChIInChI=1S/C23H32N4O3/c1-16-11-17(2)13-19(12-16)26-23(24)25-15-20(27-7-9-30-10-8-27)18-5-6-21(28-3)22(14-18)29-4/h5-6,11-14,20H,7-10,15H2,1-4H3,(H3,24,25,26)
InChIKeyOTNNFEXEOAXPTF-UHFFFAOYSA-N
MW412.53 g/mol
LogP3.12
Rot. Bonds7

About 2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-(3,5-dimethylphenyl)guanidine

2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-(3,5-dimethylphenyl)guanidine (PubChem CID 111028252) has the molecular formula C23H32N4O3 and a molecular weight of 412.53 g/mol. Its IUPAC name is 2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-(3,5-dimethylphenyl)guanidine.

Molecular Properties

Compound Name2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-(3,5-dimethylphenyl)guanidine
PubChem CID111028252
Molecular FormulaC23H32N4O3
Molecular Weight412.53 g/mol
Exact Mass412.25
IUPAC Name2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-(3,5-dimethylphenyl)guanidine
SMILESCOc1ccc(C(C/N=C(\N)Nc2cc(C)cc(C)c2)N2CCOCC2)cc1OC
InChIInChI=1S/C23H32N4O3/c1-16-11-17(2)13-19(12-16)26-23(24)25-15-20(27-7-9-30-10-8-27)18-5-6-21(28-3)22(14-18)29-4/h5-6,11-14,20H,7-10,15H2,1-4H3,(H3,24,25,26)
InChIKeyOTNNFEXEOAXPTF-UHFFFAOYSA-N
XLogP3.12
TPSA81.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 53.12
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

2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-(3-methylphenyl)guanidine
CID 111028236
2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-phenylguanidine;hydroiodide
CID 110925124
2-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-1-(3,4-dimethoxyphenyl)guanidine
CID 111087065
2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-(2-methoxyethyl)guanidine;hydroiodide
CID 110914487
1-(3-methylphenyl)-2-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine
CID 111054791
2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-(3-morpholin-4-ylpropyl)guanidine
CID 111028270
1-(3,5-dimethylphenyl)-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111027009
1-(3-chloro-4-methoxyphenyl)-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111028117
2-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-1-phenylguanidine
CID 110925404
1-cyclopropyl-2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-methylguanidine
CID 110029472
2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-1-(4-methoxyphenyl)guanidine
CID 111028054
2-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-1-(3,4-dimethylphenyl)guanidine
CID 111087045

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-(3,5-dimethylphenyl)guanidine?
The IUPAC name of 2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-(3,5-dimethylphenyl)guanidine (CID 111028252) is 2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-(3,5-dimethylphenyl)guanidine.
What is the SMILES notation for 2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-(3,5-dimethylphenyl)guanidine?
The canonical SMILES for 2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-(3,5-dimethylphenyl)guanidine is COc1ccc(C(C/N=C(\N)Nc2cc(C)cc(C)c2)N2CCOCC2)cc1OC.
What is the InChIKey of 2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-(3,5-dimethylphenyl)guanidine?
The InChIKey is OTNNFEXEOAXPTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O3/c1-16-11-17(2)13-19(12-16)26-23(24)25-15-20(27-7-9-30-10-8-27)18-5-6-21(28-3)22(14-18)29-4/h5-6,11-14,20H,7-10,15H2,1-4H3,(H3,24,25,26).
What are the key properties of 2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-(3,5-dimethylphenyl)guanidine?
2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-(3,5-dimethylphenyl)guanidine has a molecular weight of 412.53 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-(3,5-dimethylphenyl)guanidine is sourced from PubChem (CID 111028252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).