2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine

C17H29ClN4OS — CID 111701927

IUPAC2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine
SMILESCCCN1CCC(CN/C(=N/CC(O)c2ccc(Cl)s2)NCC)C1
InChIInChI=1S/C17H29ClN4OS/c1-3-8-22-9-7-13(12-22)10-20-17(19-4-2)21-11-14(23)15-5-6-16(18)24-15/h5-6,13-14,23H,3-4,7-12H2,1-2H3,(H2,19,20,21)
InChIKeyIFNDOHOOHNWWEL-UHFFFAOYSA-N
MW372.97 g/mol
LogP2.72
Rot. Bonds8

About 2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine

2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine (PubChem CID 111701927) has the molecular formula C17H29ClN4OS and a molecular weight of 372.97 g/mol. Its IUPAC name is 2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine.

Molecular Properties

Compound Name2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine
PubChem CID111701927
Molecular FormulaC17H29ClN4OS
Molecular Weight372.97 g/mol
Exact Mass372.18
IUPAC Name2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine
SMILESCCCN1CCC(CN/C(=N/CC(O)c2ccc(Cl)s2)NCC)C1
InChIInChI=1S/C17H29ClN4OS/c1-3-8-22-9-7-13(12-22)10-20-17(19-4-2)21-11-14(23)15-5-6-16(18)24-15/h5-6,13-14,23H,3-4,7-12H2,1-2H3,(H2,19,20,21)
InChIKeyIFNDOHOOHNWWEL-UHFFFAOYSA-N
XLogP2.72
TPSA59.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.97
LogP ≤ 52.72
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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Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine?
The IUPAC name of 2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine (CID 111701927) is 2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine.
What is the SMILES notation for 2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine?
The canonical SMILES for 2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine is CCCN1CCC(CN/C(=N/CC(O)c2ccc(Cl)s2)NCC)C1.
What is the InChIKey of 2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine?
The InChIKey is IFNDOHOOHNWWEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29ClN4OS/c1-3-8-22-9-7-13(12-22)10-20-17(19-4-2)21-11-14(23)15-5-6-16(18)24-15/h5-6,13-14,23H,3-4,7-12H2,1-2H3,(H2,19,20,21).
What are the key properties of 2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine?
2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine has a molecular weight of 372.97 g/mol, XLogP of 2.72, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine is sourced from PubChem (CID 111701927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).