1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine

C18H30N4OS — CID 111654016

IUPAC1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine
SMILESCCN/C(=N\CC(C)(O)c1ccsc1)NCC1CCN(C2CC2)C1
InChIInChI=1S/C18H30N4OS/c1-3-19-17(21-13-18(2,23)15-7-9-24-12-15)20-10-14-6-8-22(11-14)16-4-5-16/h7,9,12,14,16,23H,3-6,8,10-11,13H2,1-2H3,(H2,19,20,21)
InChIKeyKFLUDPZGWUBXMX-UHFFFAOYSA-N
MW350.53 g/mol
LogP2.00
Rot. Bonds7

About 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine

1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine (PubChem CID 111654016) has the molecular formula C18H30N4OS and a molecular weight of 350.53 g/mol. Its IUPAC name is 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine.

Molecular Properties

Compound Name1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine
PubChem CID111654016
Molecular FormulaC18H30N4OS
Molecular Weight350.53 g/mol
Exact Mass350.21
IUPAC Name1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine
SMILESCCN/C(=N\CC(C)(O)c1ccsc1)NCC1CCN(C2CC2)C1
InChIInChI=1S/C18H30N4OS/c1-3-19-17(21-13-18(2,23)15-7-9-24-12-15)20-10-14-6-8-22(11-14)16-4-5-16/h7,9,12,14,16,23H,3-6,8,10-11,13H2,1-2H3,(H2,19,20,21)
InChIKeyKFLUDPZGWUBXMX-UHFFFAOYSA-N
XLogP2.00
TPSA59.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.53
LogP ≤ 52.00
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'}

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Related Compounds

1-(cyclopropylmethyl)-3-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine
CID 111653750
1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-(2-methylpropyl)guanidine
CID 111653840
1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-(2-methylcyclopropyl)guanidine
CID 111654374
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)guanidine
CID 111320328
1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111654747
1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
CID 109417736
N-[2-[[N-ethyl-N'-(2-hydroxy-2-thiophen-3-ylpropyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111654458
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-(2,2-diethyl-4-hydroxybutyl)-3-ethylguanidine
CID 111716040
1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111654373
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethyl-2-[(4-methylphenyl)methyl]guanidine
CID 111243885
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111320327
1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine
CID 111654390

Frequently Asked Questions

What is the IUPAC name of 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine?
The IUPAC name of 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine (CID 111654016) is 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine.
What is the SMILES notation for 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine?
The canonical SMILES for 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine is CCN/C(=N\CC(C)(O)c1ccsc1)NCC1CCN(C2CC2)C1.
What is the InChIKey of 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine?
The InChIKey is KFLUDPZGWUBXMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4OS/c1-3-19-17(21-13-18(2,23)15-7-9-24-12-15)20-10-14-6-8-22(11-14)16-4-5-16/h7,9,12,14,16,23H,3-6,8,10-11,13H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine?
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine has a molecular weight of 350.53 g/mol, XLogP of 2.00, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine is sourced from PubChem (CID 111654016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).