1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine

C21H38N4OS — CID 111715747

IUPAC1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
SMILESCCN/C(=N\CC(CCO)CC(C)C)NCC(c1cccs1)N1CCCC1
InChIInChI=1S/C21H38N4OS/c1-4-22-21(23-15-18(9-12-26)14-17(2)3)24-16-19(20-8-7-13-27-20)25-10-5-6-11-25/h7-8,13,17-19,26H,4-6,9-12,14-16H2,1-3H3,(H2,22,23,24)
InChIKeyKLCSXCKVTHRBFD-UHFFFAOYSA-N
MW394.63 g/mol
LogP3.48
Rot. Bonds11

About 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine

1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine (PubChem CID 111715747) has the molecular formula C21H38N4OS and a molecular weight of 394.63 g/mol. Its IUPAC name is 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
PubChem CID111715747
Molecular FormulaC21H38N4OS
Molecular Weight394.63 g/mol
Exact Mass394.28
IUPAC Name1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
SMILESCCN/C(=N\CC(CCO)CC(C)C)NCC(c1cccs1)N1CCCC1
InChIInChI=1S/C21H38N4OS/c1-4-22-21(23-15-18(9-12-26)14-17(2)3)24-16-19(20-8-7-13-27-20)25-10-5-6-11-25/h7-8,13,17-19,26H,4-6,9-12,14-16H2,1-3H3,(H2,22,23,24)
InChIKeyKLCSXCKVTHRBFD-UHFFFAOYSA-N
XLogP3.48
TPSA59.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.63
LogP ≤ 53.48
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-ethyl-2-(2-methylpropyl)-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111012141
1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111715579
1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]guanidine
CID 111714923
1,3-diethyl-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 110924782
1-ethyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-2-(thiophen-3-ylmethyl)guanidine
CID 111011489
1-ethyl-2-[2-hydroxy-3-(1-phenylethoxy)propyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111011882
1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide
CID 111712180
1-ethyl-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111012878
1-ethyl-2-(2-methyl-3-piperidin-1-ylpropyl)-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111284748
1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111715514
1-ethyl-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111834346
2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-1-ethyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111012058

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine?
The IUPAC name of 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine (CID 111715747) is 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine?
The canonical SMILES for 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine is CCN/C(=N\CC(CCO)CC(C)C)NCC(c1cccs1)N1CCCC1.
What is the InChIKey of 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine?
The InChIKey is KLCSXCKVTHRBFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N4OS/c1-4-22-21(23-15-18(9-12-26)14-17(2)3)24-16-19(20-8-7-13-27-20)25-10-5-6-11-25/h7-8,13,17-19,26H,4-6,9-12,14-16H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine?
1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine has a molecular weight of 394.63 g/mol, XLogP of 3.48, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine is sourced from PubChem (CID 111715747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).