1-ethyl-2-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine

C21H37N5S — CID 111323466

IUPAC1-ethyl-2-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine
SMILESCCN/C(=N\CC(c1cccs1)N1CCC(C)CC1)NCC1CCN(C)C1
InChIInChI=1S/C21H37N5S/c1-4-22-21(23-14-18-9-10-25(3)16-18)24-15-19(20-6-5-13-27-20)26-11-7-17(2)8-12-26/h5-6,13,17-19H,4,7-12,14-16H2,1-3H3,(H2,22,23,24)
InChIKeyOIJUNSDWVWLXQN-UHFFFAOYSA-N
MW391.63 g/mol
LogP3.03
Rot. Bonds7

About 1-ethyl-2-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine

1-ethyl-2-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine (PubChem CID 111323466) has the molecular formula C21H37N5S and a molecular weight of 391.63 g/mol. Its IUPAC name is 1-ethyl-2-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine
PubChem CID111323466
Molecular FormulaC21H37N5S
Molecular Weight391.63 g/mol
Exact Mass391.28
IUPAC Name1-ethyl-2-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine
SMILESCCN/C(=N\CC(c1cccs1)N1CCC(C)CC1)NCC1CCN(C)C1
InChIInChI=1S/C21H37N5S/c1-4-22-21(23-14-18-9-10-25(3)16-18)24-15-19(20-6-5-13-27-20)26-11-7-17(2)8-12-26/h5-6,13,17-19H,4,7-12,14-16H2,1-3H3,(H2,22,23,24)
InChIKeyOIJUNSDWVWLXQN-UHFFFAOYSA-N
XLogP3.03
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.63
LogP ≤ 53.03
H-Bond Donors ≤ 52
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-ethyl-3-[(1-methylpiperidin-4-yl)methyl]-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111284800
1-ethyl-3-[(1-methylpiperidin-3-yl)methyl]-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111765046
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111283787
N-[2-[[N-ethyl-N'-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111323200
1-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine
CID 111323182
1-ethyl-3-[2-(methanesulfonamido)ethyl]-2-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine
CID 111323642
1,3-diethyl-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 110924782
1-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide
CID 111323577
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine
CID 111515885
1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine
CID 111008271
1-ethyl-2-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 111323502
1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111008270

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-2-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine (CID 111323466) is 1-ethyl-2-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-2-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine is CCN/C(=N\CC(c1cccs1)N1CCC(C)CC1)NCC1CCN(C)C1.
What is the InChIKey of 1-ethyl-2-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine?
The InChIKey is OIJUNSDWVWLXQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5S/c1-4-22-21(23-14-18-9-10-25(3)16-18)24-15-19(20-6-5-13-27-20)26-11-7-17(2)8-12-26/h5-6,13,17-19H,4,7-12,14-16H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-ethyl-2-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine?
1-ethyl-2-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine has a molecular weight of 391.63 g/mol, XLogP of 3.03, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine is sourced from PubChem (CID 111323466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).