1-ethyl-3-(2-hydroxyethyl)-2-(2-methyl-2-thiophen-2-ylpropyl)guanidine

C13H23N3OS — CID 111985237

IUPAC1-ethyl-3-(2-hydroxyethyl)-2-(2-methyl-2-thiophen-2-ylpropyl)guanidine
SMILESCCN/C(=N\CC(C)(C)c1cccs1)NCCO
InChIInChI=1S/C13H23N3OS/c1-4-14-12(15-7-8-17)16-10-13(2,3)11-6-5-9-18-11/h5-6,9,17H,4,7-8,10H2,1-3H3,(H2,14,15,16)
InChIKeyAXZMLOHAXHTPJN-UHFFFAOYSA-N
MW269.41 g/mol
LogP1.57
Rot. Bonds6

About 1-ethyl-3-(2-hydroxyethyl)-2-(2-methyl-2-thiophen-2-ylpropyl)guanidine

1-ethyl-3-(2-hydroxyethyl)-2-(2-methyl-2-thiophen-2-ylpropyl)guanidine (PubChem CID 111985237) has the molecular formula C13H23N3OS and a molecular weight of 269.41 g/mol. Its IUPAC name is 1-ethyl-3-(2-hydroxyethyl)-2-(2-methyl-2-thiophen-2-ylpropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-(2-hydroxyethyl)-2-(2-methyl-2-thiophen-2-ylpropyl)guanidine
PubChem CID111985237
Molecular FormulaC13H23N3OS
Molecular Weight269.41 g/mol
Exact Mass269.16
IUPAC Name1-ethyl-3-(2-hydroxyethyl)-2-(2-methyl-2-thiophen-2-ylpropyl)guanidine
SMILESCCN/C(=N\CC(C)(C)c1cccs1)NCCO
InChIInChI=1S/C13H23N3OS/c1-4-14-12(15-7-8-17)16-10-13(2,3)11-6-5-9-18-11/h5-6,9,17H,4,7-8,10H2,1-3H3,(H2,14,15,16)
InChIKeyAXZMLOHAXHTPJN-UHFFFAOYSA-N
XLogP1.57
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

N-[2-[[N-ethyl-N'-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111581369
1-ethyl-2-(2-methyl-2-thiophen-2-ylpropyl)-3-(2-sulfamoylethyl)guanidine;hydroiodide
CID 111581471
tert-butyl N-[2-[[N-ethyl-N'-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]ethyl]carbamate
CID 111581756
1-(3-ethoxypropyl)-3-ethyl-2-(2-methyl-2-thiophen-2-ylpropyl)guanidine
CID 111581135
tert-butyl N-[2-[[N-ethyl-N'-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111581755
N-[3-[[N-ethyl-N'-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide
CID 111581620
1-ethyl-2-(2-methyl-2-thiophen-2-ylpropyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111582786
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-(2-methyl-2-thiophen-2-ylpropyl)guanidine
CID 111581696
N-butan-2-yl-3-[[N-ethyl-N'-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]propanamide
CID 111582014
1-ethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]-2-(2-methyl-2-thiophen-2-ylpropyl)guanidine
CID 109403776
1-ethyl-3-(2-methylcyclopropyl)-2-(2-methyl-2-thiophen-2-ylpropyl)guanidine
CID 111582818
1-ethyl-3-[(1-hydroxycyclopentyl)methyl]-2-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111985588

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-hydroxyethyl)-2-(2-methyl-2-thiophen-2-ylpropyl)guanidine?
The IUPAC name of 1-ethyl-3-(2-hydroxyethyl)-2-(2-methyl-2-thiophen-2-ylpropyl)guanidine (CID 111985237) is 1-ethyl-3-(2-hydroxyethyl)-2-(2-methyl-2-thiophen-2-ylpropyl)guanidine.
What is the SMILES notation for 1-ethyl-3-(2-hydroxyethyl)-2-(2-methyl-2-thiophen-2-ylpropyl)guanidine?
The canonical SMILES for 1-ethyl-3-(2-hydroxyethyl)-2-(2-methyl-2-thiophen-2-ylpropyl)guanidine is CCN/C(=N\CC(C)(C)c1cccs1)NCCO.
What is the InChIKey of 1-ethyl-3-(2-hydroxyethyl)-2-(2-methyl-2-thiophen-2-ylpropyl)guanidine?
The InChIKey is AXZMLOHAXHTPJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3OS/c1-4-14-12(15-7-8-17)16-10-13(2,3)11-6-5-9-18-11/h5-6,9,17H,4,7-8,10H2,1-3H3,(H2,14,15,16).
What are the key properties of 1-ethyl-3-(2-hydroxyethyl)-2-(2-methyl-2-thiophen-2-ylpropyl)guanidine?
1-ethyl-3-(2-hydroxyethyl)-2-(2-methyl-2-thiophen-2-ylpropyl)guanidine has a molecular weight of 269.41 g/mol, XLogP of 1.57, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-hydroxyethyl)-2-(2-methyl-2-thiophen-2-ylpropyl)guanidine is sourced from PubChem (CID 111985237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).