1-[3-(dimethylamino)propyl]-3-ethyl-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine

C16H30N4S — CID 111673634

IUPAC1-[3-(dimethylamino)propyl]-3-ethyl-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine
SMILESCCN/C(=N\CC(C)Cc1cccs1)NCCCN(C)C
InChIInChI=1S/C16H30N4S/c1-5-17-16(18-9-7-10-20(3)4)19-13-14(2)12-15-8-6-11-21-15/h6,8,11,14H,5,7,9-10,12-13H2,1-4H3,(H2,17,18,19)
InChIKeyNZQNKTKJHLYVAB-UHFFFAOYSA-N
MW310.51 g/mol
LogP2.43
Rot. Bonds9

About 1-[3-(dimethylamino)propyl]-3-ethyl-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine

1-[3-(dimethylamino)propyl]-3-ethyl-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine (PubChem CID 111673634) has the molecular formula C16H30N4S and a molecular weight of 310.51 g/mol. Its IUPAC name is 1-[3-(dimethylamino)propyl]-3-ethyl-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine.

Molecular Properties

Compound Name1-[3-(dimethylamino)propyl]-3-ethyl-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine
PubChem CID111673634
Molecular FormulaC16H30N4S
Molecular Weight310.51 g/mol
Exact Mass310.22
IUPAC Name1-[3-(dimethylamino)propyl]-3-ethyl-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine
SMILESCCN/C(=N\CC(C)Cc1cccs1)NCCCN(C)C
InChIInChI=1S/C16H30N4S/c1-5-17-16(18-9-7-10-20(3)4)19-13-14(2)12-15-8-6-11-21-15/h6,8,11,14H,5,7,9-10,12-13H2,1-4H3,(H2,17,18,19)
InChIKeyNZQNKTKJHLYVAB-UHFFFAOYSA-N
XLogP2.43
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.51
LogP ≤ 52.43
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

1,3-diethyl-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111465195
N-[3-[[N-ethyl-N'-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide
CID 111673216
N-[3-[[N-ethyl-N'-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 111674371
1-ethyl-2-(2-methyl-3-thiophen-2-ylpropyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111674188
1-[2-(diethylsulfamoyl)ethyl]-3-ethyl-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111987590
1-ethyl-2-(2-methyl-3-thiophen-2-ylpropyl)-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111674389
1-ethyl-3-(3-imidazol-1-ylpropyl)-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine
CID 111674028
1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111519140
1-ethyl-2-(2-methyl-3-thiophen-2-ylpropyl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
CID 111673660
1-cyclopropyl-3-ethyl-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111495559
N-[2-[[N-ethyl-N'-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide
CID 111673888
1-ethyl-3-[2-(4-methylpiperazin-1-yl)propyl]-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine
CID 111673642

Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)propyl]-3-ethyl-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine?
The IUPAC name of 1-[3-(dimethylamino)propyl]-3-ethyl-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine (CID 111673634) is 1-[3-(dimethylamino)propyl]-3-ethyl-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine.
What is the SMILES notation for 1-[3-(dimethylamino)propyl]-3-ethyl-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine?
The canonical SMILES for 1-[3-(dimethylamino)propyl]-3-ethyl-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine is CCN/C(=N\CC(C)Cc1cccs1)NCCCN(C)C.
What is the InChIKey of 1-[3-(dimethylamino)propyl]-3-ethyl-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine?
The InChIKey is NZQNKTKJHLYVAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4S/c1-5-17-16(18-9-7-10-20(3)4)19-13-14(2)12-15-8-6-11-21-15/h6,8,11,14H,5,7,9-10,12-13H2,1-4H3,(H2,17,18,19).
What are the key properties of 1-[3-(dimethylamino)propyl]-3-ethyl-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine?
1-[3-(dimethylamino)propyl]-3-ethyl-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine has a molecular weight of 310.51 g/mol, XLogP of 2.43, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)propyl]-3-ethyl-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine is sourced from PubChem (CID 111673634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).