1-ethyl-3-[2-(methanesulfonamido)-2-methylpropyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine

C18H30N4O3S — CID 111982585

IUPAC1-ethyl-3-[2-(methanesulfonamido)-2-methylpropyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine
SMILESC=CCOc1ccccc1C/N=C(\NCC)NCC(C)(C)NS(C)(=O)=O
InChIInChI=1S/C18H30N4O3S/c1-6-12-25-16-11-9-8-10-15(16)13-20-17(19-7-2)21-14-18(3,4)22-26(5,23)24/h6,8-11,22H,1,7,12-14H2,2-5H3,(H2,19,20,21)
InChIKeyGACCFFBAAQNYSU-UHFFFAOYSA-N
MW382.53 g/mol
LogP1.63
Rot. Bonds10

About 1-ethyl-3-[2-(methanesulfonamido)-2-methylpropyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine

1-ethyl-3-[2-(methanesulfonamido)-2-methylpropyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine (PubChem CID 111982585) has the molecular formula C18H30N4O3S and a molecular weight of 382.53 g/mol. Its IUPAC name is 1-ethyl-3-[2-(methanesulfonamido)-2-methylpropyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(methanesulfonamido)-2-methylpropyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine
PubChem CID111982585
Molecular FormulaC18H30N4O3S
Molecular Weight382.53 g/mol
Exact Mass382.20
IUPAC Name1-ethyl-3-[2-(methanesulfonamido)-2-methylpropyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine
SMILESC=CCOc1ccccc1C/N=C(\NCC)NCC(C)(C)NS(C)(=O)=O
InChIInChI=1S/C18H30N4O3S/c1-6-12-25-16-11-9-8-10-15(16)13-20-17(19-7-2)21-14-18(3,4)22-26(5,23)24/h6,8-11,22H,1,7,12-14H2,2-5H3,(H2,19,20,21)
InChIKeyGACCFFBAAQNYSU-UHFFFAOYSA-N
XLogP1.63
TPSA91.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-3-[2-(methanesulfonamido)-2-methylpropyl]-2-[(2-methoxyphenyl)methyl]guanidine
CID 111782578
1-[2-(methanesulfonamido)-2-methylpropyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111982916
1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111983178
1-ethyl-3-[[2-(methanesulfonamido)phenyl]methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111555665
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[2-(methanesulfonamido)-2-methylpropyl]guanidine
CID 111783637
N-[2-[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111556352
3-[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111556745
N-[2-[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111555299
1-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine
CID 111982711
1-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide
CID 111982710
1-[2-(benzenesulfinyl)ethyl]-3-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111983168
N-[2-[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111556131

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(methanesulfonamido)-2-methylpropyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(methanesulfonamido)-2-methylpropyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine (CID 111982585) is 1-ethyl-3-[2-(methanesulfonamido)-2-methylpropyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(methanesulfonamido)-2-methylpropyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(methanesulfonamido)-2-methylpropyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine is C=CCOc1ccccc1C/N=C(\NCC)NCC(C)(C)NS(C)(=O)=O.
What is the InChIKey of 1-ethyl-3-[2-(methanesulfonamido)-2-methylpropyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine?
The InChIKey is GACCFFBAAQNYSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O3S/c1-6-12-25-16-11-9-8-10-15(16)13-20-17(19-7-2)21-14-18(3,4)22-26(5,23)24/h6,8-11,22H,1,7,12-14H2,2-5H3,(H2,19,20,21).
What are the key properties of 1-ethyl-3-[2-(methanesulfonamido)-2-methylpropyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine?
1-ethyl-3-[2-(methanesulfonamido)-2-methylpropyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine has a molecular weight of 382.53 g/mol, XLogP of 1.63, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(methanesulfonamido)-2-methylpropyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111982585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).