1-ethyl-3-(4-phenylmethoxybutyl)-2-(thiophen-3-ylmethyl)guanidine

C19H27N3OS — CID 111939903

IUPAC1-ethyl-3-(4-phenylmethoxybutyl)-2-(thiophen-3-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1ccsc1)NCCCCOCc1ccccc1
InChIInChI=1S/C19H27N3OS/c1-2-20-19(22-14-18-10-13-24-16-18)21-11-6-7-12-23-15-17-8-4-3-5-9-17/h3-5,8-10,13,16H,2,6-7,11-12,14-15H2,1H3,(H2,20,21,22)
InChIKeyOMIBPTVLEAKIIL-UHFFFAOYSA-N
MW345.51 g/mol
LogP3.80
Rot. Bonds10

About 1-ethyl-3-(4-phenylmethoxybutyl)-2-(thiophen-3-ylmethyl)guanidine

1-ethyl-3-(4-phenylmethoxybutyl)-2-(thiophen-3-ylmethyl)guanidine (PubChem CID 111939903) has the molecular formula C19H27N3OS and a molecular weight of 345.51 g/mol. Its IUPAC name is 1-ethyl-3-(4-phenylmethoxybutyl)-2-(thiophen-3-ylmethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-(4-phenylmethoxybutyl)-2-(thiophen-3-ylmethyl)guanidine
PubChem CID111939903
Molecular FormulaC19H27N3OS
Molecular Weight345.51 g/mol
Exact Mass345.19
IUPAC Name1-ethyl-3-(4-phenylmethoxybutyl)-2-(thiophen-3-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1ccsc1)NCCCCOCc1ccccc1
InChIInChI=1S/C19H27N3OS/c1-2-20-19(22-14-18-10-13-24-16-18)21-11-6-7-12-23-15-17-8-4-3-5-9-17/h3-5,8-10,13,16H,2,6-7,11-12,14-15H2,1H3,(H2,20,21,22)
InChIKeyOMIBPTVLEAKIIL-UHFFFAOYSA-N
XLogP3.80
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.51
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-[3-[(4-methoxyphenyl)methoxy]propyl]-2-(thiophen-3-ylmethyl)guanidine
CID 111941439
1-ethyl-3-(2-phenylethyl)-2-(thiophen-3-ylmethyl)guanidine
CID 111135395
2-benzyl-1-ethyl-3-(2-phenylmethoxyethyl)guanidine
CID 111963897
1-(3-anilinopropyl)-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111939426
1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-(4-phenylmethoxybutyl)guanidine;hydroiodide
CID 111523020
2-benzyl-1-ethyl-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide
CID 110953833
1-ethyl-3-propyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111225748
1,3-diethyl-2-(4-phenylmethoxybutyl)guanidine
CID 110917028
methyl 6-[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]hexanoate;hydroiodide
CID 111938946
1-ethyl-2-[3-(2-methoxyethoxy)propyl]-3-(4-phenylmethoxybutyl)guanidine
CID 111404809
1-[3-(benzenesulfonyl)propyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111939100
1-ethyl-3-[2-(2-methoxyethoxy)ethyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111939436

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(4-phenylmethoxybutyl)-2-(thiophen-3-ylmethyl)guanidine?
The IUPAC name of 1-ethyl-3-(4-phenylmethoxybutyl)-2-(thiophen-3-ylmethyl)guanidine (CID 111939903) is 1-ethyl-3-(4-phenylmethoxybutyl)-2-(thiophen-3-ylmethyl)guanidine.
What is the SMILES notation for 1-ethyl-3-(4-phenylmethoxybutyl)-2-(thiophen-3-ylmethyl)guanidine?
The canonical SMILES for 1-ethyl-3-(4-phenylmethoxybutyl)-2-(thiophen-3-ylmethyl)guanidine is CCN/C(=N\Cc1ccsc1)NCCCCOCc1ccccc1.
What is the InChIKey of 1-ethyl-3-(4-phenylmethoxybutyl)-2-(thiophen-3-ylmethyl)guanidine?
The InChIKey is OMIBPTVLEAKIIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3OS/c1-2-20-19(22-14-18-10-13-24-16-18)21-11-6-7-12-23-15-17-8-4-3-5-9-17/h3-5,8-10,13,16H,2,6-7,11-12,14-15H2,1H3,(H2,20,21,22).
What are the key properties of 1-ethyl-3-(4-phenylmethoxybutyl)-2-(thiophen-3-ylmethyl)guanidine?
1-ethyl-3-(4-phenylmethoxybutyl)-2-(thiophen-3-ylmethyl)guanidine has a molecular weight of 345.51 g/mol, XLogP of 3.80, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(4-phenylmethoxybutyl)-2-(thiophen-3-ylmethyl)guanidine is sourced from PubChem (CID 111939903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).