2-methyl-1-(2-pyrrolidin-1-ylbutyl)-3-(2-thiophen-3-ylpropyl)guanidine

C17H30N4S — CID 111704294

IUPAC2-methyl-1-(2-pyrrolidin-1-ylbutyl)-3-(2-thiophen-3-ylpropyl)guanidine
SMILESCCC(CN/C(=N/C)NCC(C)c1ccsc1)N1CCCC1
InChIInChI=1S/C17H30N4S/c1-4-16(21-8-5-6-9-21)12-20-17(18-3)19-11-14(2)15-7-10-22-13-15/h7,10,13-14,16H,4-6,8-9,11-12H2,1-3H3,(H2,18,19,20)
InChIKeyUEASFGNXWBDLPU-UHFFFAOYSA-N
MW322.52 g/mol
LogP2.89
Rot. Bonds7

About 2-methyl-1-(2-pyrrolidin-1-ylbutyl)-3-(2-thiophen-3-ylpropyl)guanidine

2-methyl-1-(2-pyrrolidin-1-ylbutyl)-3-(2-thiophen-3-ylpropyl)guanidine (PubChem CID 111704294) has the molecular formula C17H30N4S and a molecular weight of 322.52 g/mol. Its IUPAC name is 2-methyl-1-(2-pyrrolidin-1-ylbutyl)-3-(2-thiophen-3-ylpropyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-(2-pyrrolidin-1-ylbutyl)-3-(2-thiophen-3-ylpropyl)guanidine
PubChem CID111704294
Molecular FormulaC17H30N4S
Molecular Weight322.52 g/mol
Exact Mass322.22
IUPAC Name2-methyl-1-(2-pyrrolidin-1-ylbutyl)-3-(2-thiophen-3-ylpropyl)guanidine
SMILESCCC(CN/C(=N/C)NCC(C)c1ccsc1)N1CCCC1
InChIInChI=1S/C17H30N4S/c1-4-16(21-8-5-6-9-21)12-20-17(18-3)19-11-14(2)15-7-10-22-13-15/h7,10,13-14,16H,4-6,8-9,11-12H2,1-3H3,(H2,18,19,20)
InChIKeyUEASFGNXWBDLPU-UHFFFAOYSA-N
XLogP2.89
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.52
LogP ≤ 52.89
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-methyl-1-(2-pyrrolidin-1-ylbutyl)-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111704293
2-methyl-1-(2-pyrrolidin-1-ylbutyl)-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111940982
1-ethyl-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine
CID 111702778
2-methyl-1-(3-pyrrolidin-1-ylpropyl)-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111703653
2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-(2-thiophen-3-ylpropyl)guanidine
CID 111703958
2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(2-thiophen-3-ylpropyl)guanidine
CID 111704681
1-butyl-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111703317
2-methyl-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-(2-thiophen-3-ylpropyl)guanidine
CID 111703644
2-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111703050
1-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111704796
2-methyl-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111703028
2-methyl-1-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-3-(2-thiophen-3-ylpropyl)guanidine
CID 111703966

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-pyrrolidin-1-ylbutyl)-3-(2-thiophen-3-ylpropyl)guanidine?
The IUPAC name of 2-methyl-1-(2-pyrrolidin-1-ylbutyl)-3-(2-thiophen-3-ylpropyl)guanidine (CID 111704294) is 2-methyl-1-(2-pyrrolidin-1-ylbutyl)-3-(2-thiophen-3-ylpropyl)guanidine.
What is the SMILES notation for 2-methyl-1-(2-pyrrolidin-1-ylbutyl)-3-(2-thiophen-3-ylpropyl)guanidine?
The canonical SMILES for 2-methyl-1-(2-pyrrolidin-1-ylbutyl)-3-(2-thiophen-3-ylpropyl)guanidine is CCC(CN/C(=N/C)NCC(C)c1ccsc1)N1CCCC1.
What is the InChIKey of 2-methyl-1-(2-pyrrolidin-1-ylbutyl)-3-(2-thiophen-3-ylpropyl)guanidine?
The InChIKey is UEASFGNXWBDLPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4S/c1-4-16(21-8-5-6-9-21)12-20-17(18-3)19-11-14(2)15-7-10-22-13-15/h7,10,13-14,16H,4-6,8-9,11-12H2,1-3H3,(H2,18,19,20).
What are the key properties of 2-methyl-1-(2-pyrrolidin-1-ylbutyl)-3-(2-thiophen-3-ylpropyl)guanidine?
2-methyl-1-(2-pyrrolidin-1-ylbutyl)-3-(2-thiophen-3-ylpropyl)guanidine has a molecular weight of 322.52 g/mol, XLogP of 2.89, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-pyrrolidin-1-ylbutyl)-3-(2-thiophen-3-ylpropyl)guanidine is sourced from PubChem (CID 111704294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).