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

C22H31N3OS — CID 111703780

IUPAC1-ethyl-3-[(2-phenyloxan-3-yl)methyl]-2-(2-thiophen-3-ylpropyl)guanidine
SMILESCCN/C(=N\CC(C)c1ccsc1)NCC1CCCOC1c1ccccc1
InChIInChI=1S/C22H31N3OS/c1-3-23-22(24-14-17(2)20-11-13-27-16-20)25-15-19-10-7-12-26-21(19)18-8-5-4-6-9-18/h4-6,8-9,11,13,16-17,19,21H,3,7,10,12,14-15H2,1-2H3,(H2,23,24,25)
InChIKeyMNLBLTOSNCGEMQ-UHFFFAOYSA-N
MW385.58 g/mol
LogP4.57
Rot. Bonds7

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

1-ethyl-3-[(2-phenyloxan-3-yl)methyl]-2-(2-thiophen-3-ylpropyl)guanidine (PubChem CID 111703780) has the molecular formula C22H31N3OS and a molecular weight of 385.58 g/mol. Its IUPAC name is 1-ethyl-3-[(2-phenyloxan-3-yl)methyl]-2-(2-thiophen-3-ylpropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-[(2-phenyloxan-3-yl)methyl]-2-(2-thiophen-3-ylpropyl)guanidine
PubChem CID111703780
Molecular FormulaC22H31N3OS
Molecular Weight385.58 g/mol
Exact Mass385.22
IUPAC Name1-ethyl-3-[(2-phenyloxan-3-yl)methyl]-2-(2-thiophen-3-ylpropyl)guanidine
SMILESCCN/C(=N\CC(C)c1ccsc1)NCC1CCCOC1c1ccccc1
InChIInChI=1S/C22H31N3OS/c1-3-23-22(24-14-17(2)20-11-13-27-16-20)25-15-19-10-7-12-26-21(19)18-8-5-4-6-9-18/h4-6,8-9,11,13,16-17,19,21H,3,7,10,12,14-15H2,1-2H3,(H2,23,24,25)
InChIKeyMNLBLTOSNCGEMQ-UHFFFAOYSA-N
XLogP4.57
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.58
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(2-phenyloxan-3-yl)methyl]-2-(thiophen-3-ylmethyl)guanidine
CID 111940273
1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
CID 111712526
1-ethyl-2-(4-methyl-2-morpholin-4-ylpentyl)-3-[(2-phenyloxan-3-yl)methyl]guanidine
CID 111935591
N-tert-butyl-2-[[ethylamino-[(2-phenyloxan-3-yl)methylamino]methylidene]amino]acetamide;hydroiodide
CID 111383507
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[(2-phenyloxan-3-yl)methyl]guanidine
CID 109420088
1-ethyl-2-(furan-2-ylmethyl)-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
CID 110938907
1-ethyl-2-(2-methyl-3-phenylmethoxypropyl)-3-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide
CID 111620945
2-benzyl-1-ethyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine
CID 111620804
1-ethyl-3-[(2-phenyloxolan-3-yl)methyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111620864
1-ethyl-3-(1-phenylethyl)-2-[(2-phenyloxan-3-yl)methyl]guanidine
CID 110950166
1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
CID 111663622
2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
CID 111878298

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(2-phenyloxan-3-yl)methyl]-2-(2-thiophen-3-ylpropyl)guanidine?
The IUPAC name of 1-ethyl-3-[(2-phenyloxan-3-yl)methyl]-2-(2-thiophen-3-ylpropyl)guanidine (CID 111703780) is 1-ethyl-3-[(2-phenyloxan-3-yl)methyl]-2-(2-thiophen-3-ylpropyl)guanidine.
What is the SMILES notation for 1-ethyl-3-[(2-phenyloxan-3-yl)methyl]-2-(2-thiophen-3-ylpropyl)guanidine?
The canonical SMILES for 1-ethyl-3-[(2-phenyloxan-3-yl)methyl]-2-(2-thiophen-3-ylpropyl)guanidine is CCN/C(=N\CC(C)c1ccsc1)NCC1CCCOC1c1ccccc1.
What is the InChIKey of 1-ethyl-3-[(2-phenyloxan-3-yl)methyl]-2-(2-thiophen-3-ylpropyl)guanidine?
The InChIKey is MNLBLTOSNCGEMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3OS/c1-3-23-22(24-14-17(2)20-11-13-27-16-20)25-15-19-10-7-12-26-21(19)18-8-5-4-6-9-18/h4-6,8-9,11,13,16-17,19,21H,3,7,10,12,14-15H2,1-2H3,(H2,23,24,25).
What are the key properties of 1-ethyl-3-[(2-phenyloxan-3-yl)methyl]-2-(2-thiophen-3-ylpropyl)guanidine?
1-ethyl-3-[(2-phenyloxan-3-yl)methyl]-2-(2-thiophen-3-ylpropyl)guanidine has a molecular weight of 385.58 g/mol, XLogP of 4.57, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(2-phenyloxan-3-yl)methyl]-2-(2-thiophen-3-ylpropyl)guanidine is sourced from PubChem (CID 111703780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).