1-ethyl-3-[3-(methanesulfonamido)propyl]-2-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]guanidine

C20H35N5O4S — CID 111309472

IUPAC1-ethyl-3-[3-(methanesulfonamido)propyl]-2-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]guanidine
SMILESCCN/C(=N\CC(c1ccc(OC)cc1)N1CCOCC1)NCCCNS(C)(=O)=O
InChIInChI=1S/C20H35N5O4S/c1-4-21-20(22-10-5-11-24-30(3,26)27)23-16-19(25-12-14-29-15-13-25)17-6-8-18(28-2)9-7-17/h6-9,19,24H,4-5,10-16H2,1-3H3,(H2,21,22,23)
InChIKeyNCRBYPNRTSDQRE-UHFFFAOYSA-N
MW441.60 g/mol
LogP0.56
Rot. Bonds11

About 1-ethyl-3-[3-(methanesulfonamido)propyl]-2-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]guanidine

1-ethyl-3-[3-(methanesulfonamido)propyl]-2-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]guanidine (PubChem CID 111309472) has the molecular formula C20H35N5O4S and a molecular weight of 441.60 g/mol. Its IUPAC name is 1-ethyl-3-[3-(methanesulfonamido)propyl]-2-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[3-(methanesulfonamido)propyl]-2-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]guanidine
PubChem CID111309472
Molecular FormulaC20H35N5O4S
Molecular Weight441.60 g/mol
Exact Mass441.24
IUPAC Name1-ethyl-3-[3-(methanesulfonamido)propyl]-2-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]guanidine
SMILESCCN/C(=N\CC(c1ccc(OC)cc1)N1CCOCC1)NCCCNS(C)(=O)=O
InChIInChI=1S/C20H35N5O4S/c1-4-21-20(22-10-5-11-24-30(3,26)27)23-16-19(25-12-14-29-15-13-25)17-6-8-18(28-2)9-7-17/h6-9,19,24H,4-5,10-16H2,1-3H3,(H2,21,22,23)
InChIKeyNCRBYPNRTSDQRE-UHFFFAOYSA-N
XLogP0.56
TPSA104.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.60
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1,3-diethyl-2-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]guanidine
CID 102555662
1-ethyl-2-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-3-(2-sulfamoylethyl)guanidine;hydroiodide
CID 111309975
1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine
CID 111311656
1-ethyl-2-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111309974
1-ethyl-2-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 111778609
1-ethyl-2-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110972454
1-(2-cyclopropylethyl)-3-ethyl-2-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]guanidine
CID 111604771
1-(2-cyclopropylethyl)-3-ethyl-2-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111604770
1-ethyl-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111291862
1-ethyl-2-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111309851
1-ethyl-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111291496
1-ethyl-3-[2-(ethylsulfonylamino)ethyl]-2-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]guanidine
CID 111308896

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(methanesulfonamido)propyl]-2-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]guanidine?
The IUPAC name of 1-ethyl-3-[3-(methanesulfonamido)propyl]-2-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]guanidine (CID 111309472) is 1-ethyl-3-[3-(methanesulfonamido)propyl]-2-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[3-(methanesulfonamido)propyl]-2-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]guanidine?
The canonical SMILES for 1-ethyl-3-[3-(methanesulfonamido)propyl]-2-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]guanidine is CCN/C(=N\CC(c1ccc(OC)cc1)N1CCOCC1)NCCCNS(C)(=O)=O.
What is the InChIKey of 1-ethyl-3-[3-(methanesulfonamido)propyl]-2-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]guanidine?
The InChIKey is NCRBYPNRTSDQRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5O4S/c1-4-21-20(22-10-5-11-24-30(3,26)27)23-16-19(25-12-14-29-15-13-25)17-6-8-18(28-2)9-7-17/h6-9,19,24H,4-5,10-16H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-ethyl-3-[3-(methanesulfonamido)propyl]-2-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]guanidine?
1-ethyl-3-[3-(methanesulfonamido)propyl]-2-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]guanidine has a molecular weight of 441.60 g/mol, XLogP of 0.56, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-(methanesulfonamido)propyl]-2-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]guanidine is sourced from PubChem (CID 111309472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).