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

C20H27N3OS — CID 111940273

IUPAC1-ethyl-3-[(2-phenyloxan-3-yl)methyl]-2-(thiophen-3-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1ccsc1)NCC1CCCOC1c1ccccc1
InChIInChI=1S/C20H27N3OS/c1-2-21-20(22-13-16-10-12-25-15-16)23-14-18-9-6-11-24-19(18)17-7-4-3-5-8-17/h3-5,7-8,10,12,15,18-19H,2,6,9,11,13-14H2,1H3,(H2,21,22,23)
InChIKeyKQTPEOJHBUSBGW-UHFFFAOYSA-N
MW357.52 g/mol
LogP3.97
Rot. Bonds6

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

1-ethyl-3-[(2-phenyloxan-3-yl)methyl]-2-(thiophen-3-ylmethyl)guanidine (PubChem CID 111940273) has the molecular formula C20H27N3OS and a molecular weight of 357.52 g/mol. Its IUPAC name is 1-ethyl-3-[(2-phenyloxan-3-yl)methyl]-2-(thiophen-3-ylmethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-[(2-phenyloxan-3-yl)methyl]-2-(thiophen-3-ylmethyl)guanidine
PubChem CID111940273
Molecular FormulaC20H27N3OS
Molecular Weight357.52 g/mol
Exact Mass357.19
IUPAC Name1-ethyl-3-[(2-phenyloxan-3-yl)methyl]-2-(thiophen-3-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1ccsc1)NCC1CCCOC1c1ccccc1
InChIInChI=1S/C20H27N3OS/c1-2-21-20(22-13-16-10-12-25-15-16)23-14-18-9-6-11-24-19(18)17-7-4-3-5-8-17/h3-5,7-8,10,12,15,18-19H,2,6,9,11,13-14H2,1H3,(H2,21,22,23)
InChIKeyKQTPEOJHBUSBGW-UHFFFAOYSA-N
XLogP3.97
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.52
LogP ≤ 53.97
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

2-benzyl-1-ethyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine
CID 111620804
1-ethyl-3-[(2-phenyloxan-3-yl)methyl]-2-(2-thiophen-3-ylpropyl)guanidine
CID 111703780
1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
CID 111983571
1-ethyl-2-(furan-2-ylmethyl)-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
CID 110938907
1-ethyl-3-[(2-phenyloxolan-3-yl)methyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111620864
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[(2-phenyloxan-3-yl)methyl]guanidine
CID 109420088
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[(2-phenyloxolan-3-yl)methyl]guanidine
CID 111620966
2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
CID 111878298
4-[[[ethylamino-[[2-(4-methylphenyl)oxan-3-yl]methylamino]methylidene]amino]methyl]benzamide
CID 111619672
1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide
CID 111620237
N-tert-butyl-2-[[ethylamino-[(2-phenyloxan-3-yl)methylamino]methylidene]amino]acetamide;hydroiodide
CID 111383507
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine
CID 111620856

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(2-phenyloxan-3-yl)methyl]-2-(thiophen-3-ylmethyl)guanidine?
The IUPAC name of 1-ethyl-3-[(2-phenyloxan-3-yl)methyl]-2-(thiophen-3-ylmethyl)guanidine (CID 111940273) is 1-ethyl-3-[(2-phenyloxan-3-yl)methyl]-2-(thiophen-3-ylmethyl)guanidine.
What is the SMILES notation for 1-ethyl-3-[(2-phenyloxan-3-yl)methyl]-2-(thiophen-3-ylmethyl)guanidine?
The canonical SMILES for 1-ethyl-3-[(2-phenyloxan-3-yl)methyl]-2-(thiophen-3-ylmethyl)guanidine is CCN/C(=N\Cc1ccsc1)NCC1CCCOC1c1ccccc1.
What is the InChIKey of 1-ethyl-3-[(2-phenyloxan-3-yl)methyl]-2-(thiophen-3-ylmethyl)guanidine?
The InChIKey is KQTPEOJHBUSBGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3OS/c1-2-21-20(22-13-16-10-12-25-15-16)23-14-18-9-6-11-24-19(18)17-7-4-3-5-8-17/h3-5,7-8,10,12,15,18-19H,2,6,9,11,13-14H2,1H3,(H2,21,22,23).
What are the key properties of 1-ethyl-3-[(2-phenyloxan-3-yl)methyl]-2-(thiophen-3-ylmethyl)guanidine?
1-ethyl-3-[(2-phenyloxan-3-yl)methyl]-2-(thiophen-3-ylmethyl)guanidine has a molecular weight of 357.52 g/mol, XLogP of 3.97, 6 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-(thiophen-3-ylmethyl)guanidine is sourced from PubChem (CID 111940273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).