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

C21H27ClN4O3 — CID 111087065

IUPAC2-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-1-(3,4-dimethoxyphenyl)guanidine
SMILESCOc1ccc(N/C(N)=N/CC(c2ccc(Cl)cc2)N2CCOCC2)cc1OC
InChIInChI=1S/C21H27ClN4O3/c1-27-19-8-7-17(13-20(19)28-2)25-21(23)24-14-18(26-9-11-29-12-10-26)15-3-5-16(22)6-4-15/h3-8,13,18H,9-12,14H2,1-2H3,(H3,23,24,25)
InChIKeyPUZWIYKFCNKHBA-UHFFFAOYSA-N
MW418.93 g/mol
LogP3.16
Rot. Bonds7

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

2-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-1-(3,4-dimethoxyphenyl)guanidine (PubChem CID 111087065) has the molecular formula C21H27ClN4O3 and a molecular weight of 418.93 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-1-(3,4-dimethoxyphenyl)guanidine.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-1-(3,4-dimethoxyphenyl)guanidine
PubChem CID111087065
Molecular FormulaC21H27ClN4O3
Molecular Weight418.93 g/mol
Exact Mass418.18
IUPAC Name2-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-1-(3,4-dimethoxyphenyl)guanidine
SMILESCOc1ccc(N/C(N)=N/CC(c2ccc(Cl)cc2)N2CCOCC2)cc1OC
InChIInChI=1S/C21H27ClN4O3/c1-27-19-8-7-17(13-20(19)28-2)25-21(23)24-14-18(26-9-11-29-12-10-26)15-3-5-16(22)6-4-15/h3-8,13,18H,9-12,14H2,1-2H3,(H3,23,24,25)
InChIKeyPUZWIYKFCNKHBA-UHFFFAOYSA-N
XLogP3.16
TPSA81.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.93
LogP ≤ 53.16
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-(4-chlorophenyl)-2-morpholin-4-ylethyl]-1-(3,4-dimethylphenyl)guanidine
CID 111087045
1-(3-chloro-4-methoxyphenyl)-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111028117
2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-(3,5-dimethylphenyl)guanidine
CID 111028252
2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-phenylguanidine;hydroiodide
CID 110925124
2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-(3-methylphenyl)guanidine
CID 111028236
2-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine
CID 111087077
1-(3,4-dimethoxyphenyl)-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111027173
2-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111098618
2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-1-(4-methoxyphenyl)guanidine
CID 111028054
2-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-1-[2-(4-methoxyphenyl)ethyl]guanidine
CID 110926379
2-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111098614
1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111027803

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-1-(3,4-dimethoxyphenyl)guanidine?
The IUPAC name of 2-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-1-(3,4-dimethoxyphenyl)guanidine (CID 111087065) is 2-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-1-(3,4-dimethoxyphenyl)guanidine.
What is the SMILES notation for 2-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-1-(3,4-dimethoxyphenyl)guanidine?
The canonical SMILES for 2-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-1-(3,4-dimethoxyphenyl)guanidine is COc1ccc(N/C(N)=N/CC(c2ccc(Cl)cc2)N2CCOCC2)cc1OC.
What is the InChIKey of 2-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-1-(3,4-dimethoxyphenyl)guanidine?
The InChIKey is PUZWIYKFCNKHBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4O3/c1-27-19-8-7-17(13-20(19)28-2)25-21(23)24-14-18(26-9-11-29-12-10-26)15-3-5-16(22)6-4-15/h3-8,13,18H,9-12,14H2,1-2H3,(H3,23,24,25).
What are the key properties of 2-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-1-(3,4-dimethoxyphenyl)guanidine?
2-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-1-(3,4-dimethoxyphenyl)guanidine has a molecular weight of 418.93 g/mol, XLogP of 3.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-1-(3,4-dimethoxyphenyl)guanidine is sourced from PubChem (CID 111087065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).