1-[7-(dimethylamino)heptyl]-3-ethyl-2-(2-thiophen-3-ylpropyl)guanidine

C19H36N4S — CID 111704643

IUPAC1-[7-(dimethylamino)heptyl]-3-ethyl-2-(2-thiophen-3-ylpropyl)guanidine
SMILESCCN/C(=N\CC(C)c1ccsc1)NCCCCCCCN(C)C
InChIInChI=1S/C19H36N4S/c1-5-20-19(22-15-17(2)18-11-14-24-16-18)21-12-9-7-6-8-10-13-23(3)4/h11,14,16-17H,5-10,12-13,15H2,1-4H3,(H2,20,21,22)
InChIKeyDDBDQIKRBSDLHR-UHFFFAOYSA-N
MW352.59 g/mol
LogP3.92
Rot. Bonds12

About 1-[7-(dimethylamino)heptyl]-3-ethyl-2-(2-thiophen-3-ylpropyl)guanidine

1-[7-(dimethylamino)heptyl]-3-ethyl-2-(2-thiophen-3-ylpropyl)guanidine (PubChem CID 111704643) has the molecular formula C19H36N4S and a molecular weight of 352.59 g/mol. Its IUPAC name is 1-[7-(dimethylamino)heptyl]-3-ethyl-2-(2-thiophen-3-ylpropyl)guanidine.

Molecular Properties

Compound Name1-[7-(dimethylamino)heptyl]-3-ethyl-2-(2-thiophen-3-ylpropyl)guanidine
PubChem CID111704643
Molecular FormulaC19H36N4S
Molecular Weight352.59 g/mol
Exact Mass352.27
IUPAC Name1-[7-(dimethylamino)heptyl]-3-ethyl-2-(2-thiophen-3-ylpropyl)guanidine
SMILESCCN/C(=N\CC(C)c1ccsc1)NCCCCCCCN(C)C
InChIInChI=1S/C19H36N4S/c1-5-20-19(22-15-17(2)18-11-14-24-16-18)21-12-9-7-6-8-10-13-23(3)4/h11,14,16-17H,5-10,12-13,15H2,1-4H3,(H2,20,21,22)
InChIKeyDDBDQIKRBSDLHR-UHFFFAOYSA-N
XLogP3.92
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.59
LogP ≤ 53.92
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-(5-methoxypentyl)-2-(2-thiophen-3-ylpropyl)guanidine
CID 111703279
1-[3-(diethylamino)propyl]-3-ethyl-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111704375
methyl 6-[[N-ethyl-N'-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]hexanoate
CID 111704364
1-[2-(diethylamino)ethyl]-3-ethyl-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111703565
methyl 7-[[N-ethyl-N'-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]heptanoate;hydroiodide
CID 111703799
1-ethyl-3-[4-(pyridin-2-ylamino)butyl]-2-(2-thiophen-3-ylpropyl)guanidine
CID 111703538
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-(2-thiophen-3-ylpropyl)guanidine
CID 111703207
propan-2-yl 3-[[N-ethyl-N'-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]propanoate
CID 111704086
1-ethyl-3-[3-(4-methylpyrazol-1-yl)propyl]-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111704387
1-[3-(1H-benzimidazol-2-yl)propyl]-3-ethyl-2-(2-thiophen-3-ylpropyl)guanidine
CID 111704871
1-ethyl-3-(2-prop-2-enylsulfanylethyl)-2-(2-thiophen-3-ylpropyl)guanidine
CID 111702929
1-ethyl-3-(2-prop-2-enylsulfanylethyl)-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111702928

Frequently Asked Questions

What is the IUPAC name of 1-[7-(dimethylamino)heptyl]-3-ethyl-2-(2-thiophen-3-ylpropyl)guanidine?
The IUPAC name of 1-[7-(dimethylamino)heptyl]-3-ethyl-2-(2-thiophen-3-ylpropyl)guanidine (CID 111704643) is 1-[7-(dimethylamino)heptyl]-3-ethyl-2-(2-thiophen-3-ylpropyl)guanidine.
What is the SMILES notation for 1-[7-(dimethylamino)heptyl]-3-ethyl-2-(2-thiophen-3-ylpropyl)guanidine?
The canonical SMILES for 1-[7-(dimethylamino)heptyl]-3-ethyl-2-(2-thiophen-3-ylpropyl)guanidine is CCN/C(=N\CC(C)c1ccsc1)NCCCCCCCN(C)C.
What is the InChIKey of 1-[7-(dimethylamino)heptyl]-3-ethyl-2-(2-thiophen-3-ylpropyl)guanidine?
The InChIKey is DDBDQIKRBSDLHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N4S/c1-5-20-19(22-15-17(2)18-11-14-24-16-18)21-12-9-7-6-8-10-13-23(3)4/h11,14,16-17H,5-10,12-13,15H2,1-4H3,(H2,20,21,22).
What are the key properties of 1-[7-(dimethylamino)heptyl]-3-ethyl-2-(2-thiophen-3-ylpropyl)guanidine?
1-[7-(dimethylamino)heptyl]-3-ethyl-2-(2-thiophen-3-ylpropyl)guanidine has a molecular weight of 352.59 g/mol, XLogP of 3.92, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(dimethylamino)heptyl]-3-ethyl-2-(2-thiophen-3-ylpropyl)guanidine is sourced from PubChem (CID 111704643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).