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

C23H32N4O3S — CID 111374487

IUPAC1-ethyl-2-[(4-methylsulfonylphenyl)methyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(S(C)(=O)=O)cc1)NCc1ccccc1CN1CCOCC1
InChIInChI=1S/C23H32N4O3S/c1-3-24-23(25-16-19-8-10-22(11-9-19)31(2,28)29)26-17-20-6-4-5-7-21(20)18-27-12-14-30-15-13-27/h4-11H,3,12-18H2,1-2H3,(H2,24,25,26)
InChIKeyKXNGBRBNMJASES-UHFFFAOYSA-N
MW444.60 g/mol
LogP2.18
Rot. Bonds8

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

1-ethyl-2-[(4-methylsulfonylphenyl)methyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine (PubChem CID 111374487) has the molecular formula C23H32N4O3S and a molecular weight of 444.60 g/mol. Its IUPAC name is 1-ethyl-2-[(4-methylsulfonylphenyl)methyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(4-methylsulfonylphenyl)methyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
PubChem CID111374487
Molecular FormulaC23H32N4O3S
Molecular Weight444.60 g/mol
Exact Mass444.22
IUPAC Name1-ethyl-2-[(4-methylsulfonylphenyl)methyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(S(C)(=O)=O)cc1)NCc1ccccc1CN1CCOCC1
InChIInChI=1S/C23H32N4O3S/c1-3-24-23(25-16-19-8-10-22(11-9-19)31(2,28)29)26-17-20-6-4-5-7-21(20)18-27-12-14-30-15-13-27/h4-11H,3,12-18H2,1-2H3,(H2,24,25,26)
InChIKeyKXNGBRBNMJASES-UHFFFAOYSA-N
XLogP2.18
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.60
LogP ≤ 52.18
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-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111374725
1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111374428
1-ethyl-2-[(4-fluorophenyl)methyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111233485
1-ethyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-2-[(4-nitrophenyl)methyl]guanidine
CID 111375683
1-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide
CID 136920718
1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111375176
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111374882
1-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111375277
1-ethyl-3-(2-ethylsulfonylethyl)-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111375760
1-ethyl-3-[3-(methanesulfonamido)propyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111374004
2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111374447
1-ethyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111374424

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(4-methylsulfonylphenyl)methyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-2-[(4-methylsulfonylphenyl)methyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine (CID 111374487) is 1-ethyl-2-[(4-methylsulfonylphenyl)methyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[(4-methylsulfonylphenyl)methyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-2-[(4-methylsulfonylphenyl)methyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccc(S(C)(=O)=O)cc1)NCc1ccccc1CN1CCOCC1.
What is the InChIKey of 1-ethyl-2-[(4-methylsulfonylphenyl)methyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine?
The InChIKey is KXNGBRBNMJASES-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O3S/c1-3-24-23(25-16-19-8-10-22(11-9-19)31(2,28)29)26-17-20-6-4-5-7-21(20)18-27-12-14-30-15-13-27/h4-11H,3,12-18H2,1-2H3,(H2,24,25,26).
What are the key properties of 1-ethyl-2-[(4-methylsulfonylphenyl)methyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine?
1-ethyl-2-[(4-methylsulfonylphenyl)methyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine has a molecular weight of 444.60 g/mol, XLogP of 2.18, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(4-methylsulfonylphenyl)methyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111374487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).