1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-methyl-2-methylsulfonylpropyl)guanidine

C20H34N4O4S — CID 111967421

IUPAC1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-methyl-2-methylsulfonylpropyl)guanidine
SMILESC/N=C(/NCC(c1ccc(OC)cc1)N1CCOCC1)NCC(C)(C)S(C)(=O)=O
InChIInChI=1S/C20H34N4O4S/c1-20(2,29(5,25)26)15-23-19(21-3)22-14-18(24-10-12-28-13-11-24)16-6-8-17(27-4)9-7-16/h6-9,18H,10-15H2,1-5H3,(H2,21,22,23)
InChIKeyJWCZVWYCUYTSPN-UHFFFAOYSA-N
MW426.58 g/mol
LogP1.06
Rot. Bonds8

About 1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-methyl-2-methylsulfonylpropyl)guanidine

1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-methyl-2-methylsulfonylpropyl)guanidine (PubChem CID 111967421) has the molecular formula C20H34N4O4S and a molecular weight of 426.58 g/mol. Its IUPAC name is 1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-methyl-2-methylsulfonylpropyl)guanidine.

Molecular Properties

Compound Name1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-methyl-2-methylsulfonylpropyl)guanidine
PubChem CID111967421
Molecular FormulaC20H34N4O4S
Molecular Weight426.58 g/mol
Exact Mass426.23
IUPAC Name1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-methyl-2-methylsulfonylpropyl)guanidine
SMILESC/N=C(/NCC(c1ccc(OC)cc1)N1CCOCC1)NCC(C)(C)S(C)(=O)=O
InChIInChI=1S/C20H34N4O4S/c1-20(2,29(5,25)26)15-23-19(21-3)22-14-18(24-10-12-28-13-11-24)16-6-8-17(27-4)9-7-16/h6-9,18H,10-15H2,1-5H3,(H2,21,22,23)
InChIKeyJWCZVWYCUYTSPN-UHFFFAOYSA-N
XLogP1.06
TPSA92.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.58
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-methyl-2-methylsulfonylpropyl)guanidine
CID 111967387
1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-methyl-2-methylsulfonylpropyl)guanidine;hydroiodide
CID 111967386
1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 111310028
1-[(4-methoxyphenyl)methyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 111181672
methyl 3-[[N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide
CID 111310051
1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111778612
1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine
CID 111309834
1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111309497
1-[(2-ethylphenyl)methyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 111636734
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]guanidine
CID 111183192
1-hexyl-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 111160823
1-(3-cyclopropylpropyl)-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 111795474

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-methyl-2-methylsulfonylpropyl)guanidine?
The IUPAC name of 1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-methyl-2-methylsulfonylpropyl)guanidine (CID 111967421) is 1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-methyl-2-methylsulfonylpropyl)guanidine.
What is the SMILES notation for 1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-methyl-2-methylsulfonylpropyl)guanidine?
The canonical SMILES for 1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-methyl-2-methylsulfonylpropyl)guanidine is C/N=C(/NCC(c1ccc(OC)cc1)N1CCOCC1)NCC(C)(C)S(C)(=O)=O.
What is the InChIKey of 1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-methyl-2-methylsulfonylpropyl)guanidine?
The InChIKey is JWCZVWYCUYTSPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O4S/c1-20(2,29(5,25)26)15-23-19(21-3)22-14-18(24-10-12-28-13-11-24)16-6-8-17(27-4)9-7-16/h6-9,18H,10-15H2,1-5H3,(H2,21,22,23).
What are the key properties of 1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-methyl-2-methylsulfonylpropyl)guanidine?
1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-methyl-2-methylsulfonylpropyl)guanidine has a molecular weight of 426.58 g/mol, XLogP of 1.06, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-methyl-2-methylsulfonylpropyl)guanidine is sourced from PubChem (CID 111967421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).