1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[[3-(2-methoxyethoxy)phenyl]methyl]guanidine

C20H29N3O3S — CID 111654450

IUPAC1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[[3-(2-methoxyethoxy)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(OCCOC)c1)NCC(C)(O)c1ccsc1
InChIInChI=1S/C20H29N3O3S/c1-4-21-19(23-15-20(2,24)17-8-11-27-14-17)22-13-16-6-5-7-18(12-16)26-10-9-25-3/h5-8,11-12,14,24H,4,9-10,13,15H2,1-3H3,(H2,21,22,23)
InChIKeyNWNFIKMVVQMZMH-UHFFFAOYSA-N
MW391.54 g/mol
LogP2.74
Rot. Bonds10

About 1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[[3-(2-methoxyethoxy)phenyl]methyl]guanidine

1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[[3-(2-methoxyethoxy)phenyl]methyl]guanidine (PubChem CID 111654450) has the molecular formula C20H29N3O3S and a molecular weight of 391.54 g/mol. Its IUPAC name is 1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[[3-(2-methoxyethoxy)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[[3-(2-methoxyethoxy)phenyl]methyl]guanidine
PubChem CID111654450
Molecular FormulaC20H29N3O3S
Molecular Weight391.54 g/mol
Exact Mass391.19
IUPAC Name1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[[3-(2-methoxyethoxy)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(OCCOC)c1)NCC(C)(O)c1ccsc1
InChIInChI=1S/C20H29N3O3S/c1-4-21-19(23-15-20(2,24)17-8-11-27-14-17)22-13-16-6-5-7-18(12-16)26-10-9-25-3/h5-8,11-12,14,24H,4,9-10,13,15H2,1-3H3,(H2,21,22,23)
InChIKeyNWNFIKMVVQMZMH-UHFFFAOYSA-N
XLogP2.74
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.54
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

2-[3-[[[ethylamino-[(2-hydroxy-2-thiophen-3-ylpropyl)amino]methylidene]amino]methyl]phenoxy]acetamide
CID 111988333
N-ethyl-3-[[[ethylamino-[(2-hydroxy-2-thiophen-3-ylpropyl)amino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111654361
1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[(3-nitrophenyl)methyl]guanidine
CID 111654414
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111653825
2-[[3-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine
CID 111654802
1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethyl-2-[[3-(2-methoxyethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111660728
1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[[4-(2-methoxyethoxy)phenyl]methyl]guanidine;hydroiodide
CID 109418583
N-[3-[[[ethylamino-[(2-hydroxy-2-thiophen-3-ylpropyl)amino]methylidene]amino]methyl]phenyl]butanamide
CID 111654730
1-ethyl-2-[[3-(2-methoxyethoxy)phenyl]methyl]-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine
CID 111320270
1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]guanidine;hydroiodide
CID 109420401
1-ethyl-2-[[3-(2-methoxyethoxy)phenyl]methyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111257833
1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111653955

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[[3-(2-methoxyethoxy)phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[[3-(2-methoxyethoxy)phenyl]methyl]guanidine (CID 111654450) is 1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[[3-(2-methoxyethoxy)phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[[3-(2-methoxyethoxy)phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[[3-(2-methoxyethoxy)phenyl]methyl]guanidine is CCN/C(=N\Cc1cccc(OCCOC)c1)NCC(C)(O)c1ccsc1.
What is the InChIKey of 1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[[3-(2-methoxyethoxy)phenyl]methyl]guanidine?
The InChIKey is NWNFIKMVVQMZMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O3S/c1-4-21-19(23-15-20(2,24)17-8-11-27-14-17)22-13-16-6-5-7-18(12-16)26-10-9-25-3/h5-8,11-12,14,24H,4,9-10,13,15H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[[3-(2-methoxyethoxy)phenyl]methyl]guanidine?
1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[[3-(2-methoxyethoxy)phenyl]methyl]guanidine has a molecular weight of 391.54 g/mol, XLogP of 2.74, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[[3-(2-methoxyethoxy)phenyl]methyl]guanidine is sourced from PubChem (CID 111654450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).