1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethyl-2-[2-(2-methoxyphenoxy)propyl]guanidine

C18H30N4O4S — CID 111682974

IUPAC1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethyl-2-[2-(2-methoxyphenoxy)propyl]guanidine
SMILESCCN/C(=N\CC(C)Oc1ccccc1OC)NCCN1CCCS1(=O)=O
InChIInChI=1S/C18H30N4O4S/c1-4-19-18(20-10-12-22-11-7-13-27(22,23)24)21-14-15(2)26-17-9-6-5-8-16(17)25-3/h5-6,8-9,15H,4,7,10-14H2,1-3H3,(H2,19,20,21)
InChIKeySDHLYJCEQQKBKR-UHFFFAOYSA-N
MW398.53 g/mol
LogP1.05
Rot. Bonds9

About 1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethyl-2-[2-(2-methoxyphenoxy)propyl]guanidine

1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethyl-2-[2-(2-methoxyphenoxy)propyl]guanidine (PubChem CID 111682974) has the molecular formula C18H30N4O4S and a molecular weight of 398.53 g/mol. Its IUPAC name is 1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethyl-2-[2-(2-methoxyphenoxy)propyl]guanidine.

Molecular Properties

Compound Name1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethyl-2-[2-(2-methoxyphenoxy)propyl]guanidine
PubChem CID111682974
Molecular FormulaC18H30N4O4S
Molecular Weight398.53 g/mol
Exact Mass398.20
IUPAC Name1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethyl-2-[2-(2-methoxyphenoxy)propyl]guanidine
SMILESCCN/C(=N\CC(C)Oc1ccccc1OC)NCCN1CCCS1(=O)=O
InChIInChI=1S/C18H30N4O4S/c1-4-19-18(20-10-12-22-11-7-13-27(22,23)24)21-14-15(2)26-17-9-6-5-8-16(17)25-3/h5-6,8-9,15H,4,7,10-14H2,1-3H3,(H2,19,20,21)
InChIKeySDHLYJCEQQKBKR-UHFFFAOYSA-N
XLogP1.05
TPSA92.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 51.05
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-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-[2-(2-methoxyphenoxy)propyl]guanidine
CID 111683526
1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethyl-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine
CID 111322994
1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine
CID 111683342
1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine
CID 111683724
1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-(3-morpholin-4-ylpropyl)guanidine
CID 111494298
1-[2-(diethylamino)ethyl]-3-ethyl-2-[2-(2-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111682543
1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111880732
1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-(3-methoxypropyl)guanidine
CID 111494506
N-[2-[[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]amino]ethyl]-2-hydroxybenzamide
CID 111989529
1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethyl-2-(2-ethylbutyl)guanidine
CID 111890769
1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111556968
1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111216389

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethyl-2-[2-(2-methoxyphenoxy)propyl]guanidine?
The IUPAC name of 1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethyl-2-[2-(2-methoxyphenoxy)propyl]guanidine (CID 111682974) is 1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethyl-2-[2-(2-methoxyphenoxy)propyl]guanidine.
What is the SMILES notation for 1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethyl-2-[2-(2-methoxyphenoxy)propyl]guanidine?
The canonical SMILES for 1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethyl-2-[2-(2-methoxyphenoxy)propyl]guanidine is CCN/C(=N\CC(C)Oc1ccccc1OC)NCCN1CCCS1(=O)=O.
What is the InChIKey of 1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethyl-2-[2-(2-methoxyphenoxy)propyl]guanidine?
The InChIKey is SDHLYJCEQQKBKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O4S/c1-4-19-18(20-10-12-22-11-7-13-27(22,23)24)21-14-15(2)26-17-9-6-5-8-16(17)25-3/h5-6,8-9,15H,4,7,10-14H2,1-3H3,(H2,19,20,21).
What are the key properties of 1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethyl-2-[2-(2-methoxyphenoxy)propyl]guanidine?
1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethyl-2-[2-(2-methoxyphenoxy)propyl]guanidine has a molecular weight of 398.53 g/mol, XLogP of 1.05, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethyl-2-[2-(2-methoxyphenoxy)propyl]guanidine is sourced from PubChem (CID 111682974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).