3-amino-2-(3-ethoxypropyl)-1-ethyl-1-(thiophen-2-ylmethyl)guanidine

C13H24N4OS — CID 116514461

IUPAC3-amino-2-(3-ethoxypropyl)-1-ethyl-1-(thiophen-2-ylmethyl)guanidine
SMILESCCOCCC/N=C(\NN)N(CC)Cc1cccs1
InChIInChI=1S/C13H24N4OS/c1-3-17(11-12-7-5-10-19-12)13(16-14)15-8-6-9-18-4-2/h5,7,10H,3-4,6,8-9,11,14H2,1-2H3,(H,15,16)
InChIKeyXVPJMOJAJQEWFV-UHFFFAOYSA-N
MW284.43 g/mol
LogP1.82
Rot. Bonds8

About 3-amino-2-(3-ethoxypropyl)-1-ethyl-1-(thiophen-2-ylmethyl)guanidine

3-amino-2-(3-ethoxypropyl)-1-ethyl-1-(thiophen-2-ylmethyl)guanidine (PubChem CID 116514461) has the molecular formula C13H24N4OS and a molecular weight of 284.43 g/mol. Its IUPAC name is 3-amino-2-(3-ethoxypropyl)-1-ethyl-1-(thiophen-2-ylmethyl)guanidine.

Molecular Properties

Compound Name3-amino-2-(3-ethoxypropyl)-1-ethyl-1-(thiophen-2-ylmethyl)guanidine
PubChem CID116514461
Molecular FormulaC13H24N4OS
Molecular Weight284.43 g/mol
Exact Mass284.17
IUPAC Name3-amino-2-(3-ethoxypropyl)-1-ethyl-1-(thiophen-2-ylmethyl)guanidine
SMILESCCOCCC/N=C(\NN)N(CC)Cc1cccs1
InChIInChI=1S/C13H24N4OS/c1-3-17(11-12-7-5-10-19-12)13(16-14)15-8-6-9-18-4-2/h5,7,10H,3-4,6,8-9,11,14H2,1-2H3,(H,15,16)
InChIKeyXVPJMOJAJQEWFV-UHFFFAOYSA-N
XLogP1.82
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.43
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-amino-2-cyclopropyl-1-ethyl-1-(thiophen-2-ylmethyl)guanidine
CID 116514468
3-amino-1-ethyl-2-phenyl-1-(thiophen-2-ylmethyl)guanidine
CID 116514467
3-amino-2-(3-ethoxypropyl)-1,1-dipropylguanidine
CID 104883379
3-amino-2-(3-ethoxypropyl)-1-[(3-fluorophenyl)methyl]-1-methylguanidine
CID 116513039
3-amino-2-(3-ethoxypropyl)-1-methyl-1-[(2-methylphenyl)methyl]guanidine
CID 116514540
N-ethyl-2-(2-methoxyethoxy)-N-(thiophen-2-ylmethyl)acetamide
CID 103602479
3-amino-2-(2-methoxyethyl)-1-methyl-1-(2-thiophen-2-ylethyl)guanidine
CID 116515816
3-amino-2-(3-ethoxypropyl)-1-(4-fluorophenyl)-1-methylguanidine
CID 116514002
N-(3-ethoxypropyl)-N'-ethyl-N'-(thiophen-2-ylmethyl)ethane-1,2-diamine
CID 62557518
2-amino-1-ethyl-1-(thiophen-2-ylmethyl)guanidine
CID 77053951
N-(4-ethoxybutyl)-N'-ethyl-N'-(thiophen-2-ylmethyl)ethane-1,2-diamine
CID 55088870
3-amino-2-(3-ethoxypropyl)-1-methyl-1-(1,3-thiazol-4-ylmethyl)guanidine
CID 104884465

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(3-ethoxypropyl)-1-ethyl-1-(thiophen-2-ylmethyl)guanidine?
The IUPAC name of 3-amino-2-(3-ethoxypropyl)-1-ethyl-1-(thiophen-2-ylmethyl)guanidine (CID 116514461) is 3-amino-2-(3-ethoxypropyl)-1-ethyl-1-(thiophen-2-ylmethyl)guanidine.
What is the SMILES notation for 3-amino-2-(3-ethoxypropyl)-1-ethyl-1-(thiophen-2-ylmethyl)guanidine?
The canonical SMILES for 3-amino-2-(3-ethoxypropyl)-1-ethyl-1-(thiophen-2-ylmethyl)guanidine is CCOCCC/N=C(\NN)N(CC)Cc1cccs1.
What is the InChIKey of 3-amino-2-(3-ethoxypropyl)-1-ethyl-1-(thiophen-2-ylmethyl)guanidine?
The InChIKey is XVPJMOJAJQEWFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4OS/c1-3-17(11-12-7-5-10-19-12)13(16-14)15-8-6-9-18-4-2/h5,7,10H,3-4,6,8-9,11,14H2,1-2H3,(H,15,16).
What are the key properties of 3-amino-2-(3-ethoxypropyl)-1-ethyl-1-(thiophen-2-ylmethyl)guanidine?
3-amino-2-(3-ethoxypropyl)-1-ethyl-1-(thiophen-2-ylmethyl)guanidine has a molecular weight of 284.43 g/mol, XLogP of 1.82, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(3-ethoxypropyl)-1-ethyl-1-(thiophen-2-ylmethyl)guanidine is sourced from PubChem (CID 116514461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).