1-ethyl-3-(2-methylcyclopropyl)-2-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine

C19H30N4O3S — CID 111963543

IUPAC1-ethyl-3-(2-methylcyclopropyl)-2-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1CS(=O)(=O)N1CCOCC1)NC1CC1C
InChIInChI=1S/C19H30N4O3S/c1-3-20-19(22-18-12-15(18)2)21-13-16-6-4-5-7-17(16)14-27(24,25)23-8-10-26-11-9-23/h4-7,15,18H,3,8-14H2,1-2H3,(H2,20,21,22)
InChIKeyMZPHTRZQLACYPZ-UHFFFAOYSA-N
MW394.54 g/mol
LogP1.31
Rot. Bonds7

About 1-ethyl-3-(2-methylcyclopropyl)-2-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine

1-ethyl-3-(2-methylcyclopropyl)-2-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine (PubChem CID 111963543) has the molecular formula C19H30N4O3S and a molecular weight of 394.54 g/mol. Its IUPAC name is 1-ethyl-3-(2-methylcyclopropyl)-2-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(2-methylcyclopropyl)-2-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine
PubChem CID111963543
Molecular FormulaC19H30N4O3S
Molecular Weight394.54 g/mol
Exact Mass394.20
IUPAC Name1-ethyl-3-(2-methylcyclopropyl)-2-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1CS(=O)(=O)N1CCOCC1)NC1CC1C
InChIInChI=1S/C19H30N4O3S/c1-3-20-19(22-18-12-15(18)2)21-13-16-6-4-5-7-17(16)14-27(24,25)23-8-10-26-11-9-23/h4-7,15,18H,3,8-14H2,1-2H3,(H2,20,21,22)
InChIKeyMZPHTRZQLACYPZ-UHFFFAOYSA-N
XLogP1.31
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-ethoxyethyl)-3-ethyl-2-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111897152
1-(4-ethoxybutyl)-3-ethyl-2-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine
CID 111946151
1-ethyl-2-[(2-methylphenyl)methyl]-3-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide
CID 111360244
1-butyl-2-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111064355
2-[(2-chlorophenyl)methyl]-1-ethyl-3-(2-morpholin-4-ylsulfonylethyl)guanidine
CID 111175737
1-ethyl-3-(2-methylcyclopropyl)-2-[(2-nitrophenyl)methyl]guanidine;hydroiodide
CID 111961522
2-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]-1-phenylguanidine
CID 110925474
1-ethyl-3-(2-methylcyclopropyl)-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine
CID 111690508
1-ethyl-3-(4-methylcyclohexyl)-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111257141
1-[2-(2,6-difluorophenyl)cyclopropyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111797171
2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine
CID 111864846
2-methyl-1-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]-3-propylguanidine
CID 111228137

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-methylcyclopropyl)-2-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-(2-methylcyclopropyl)-2-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine (CID 111963543) is 1-ethyl-3-(2-methylcyclopropyl)-2-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(2-methylcyclopropyl)-2-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-(2-methylcyclopropyl)-2-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccccc1CS(=O)(=O)N1CCOCC1)NC1CC1C.
What is the InChIKey of 1-ethyl-3-(2-methylcyclopropyl)-2-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine?
The InChIKey is MZPHTRZQLACYPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O3S/c1-3-20-19(22-18-12-15(18)2)21-13-16-6-4-5-7-17(16)14-27(24,25)23-8-10-26-11-9-23/h4-7,15,18H,3,8-14H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-ethyl-3-(2-methylcyclopropyl)-2-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine?
1-ethyl-3-(2-methylcyclopropyl)-2-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine has a molecular weight of 394.54 g/mol, XLogP of 1.31, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-methylcyclopropyl)-2-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111963543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).