2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(2-thiophen-3-ylpropyl)guanidine

C19H35N5S — CID 111704681

IUPAC2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(2-thiophen-3-ylpropyl)guanidine
SMILESC/N=C(\NCC(C)c1ccsc1)NCC(C(C)C)N1CCN(C)CC1
InChIInChI=1S/C19H35N5S/c1-15(2)18(24-9-7-23(5)8-10-24)13-22-19(20-4)21-12-16(3)17-6-11-25-14-17/h6,11,14-16,18H,7-10,12-13H2,1-5H3,(H2,20,21,22)
InChIKeyYFJLLUILONPRRI-UHFFFAOYSA-N
MW365.59 g/mol
LogP2.29
Rot. Bonds7

About 2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(2-thiophen-3-ylpropyl)guanidine

2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(2-thiophen-3-ylpropyl)guanidine (PubChem CID 111704681) has the molecular formula C19H35N5S and a molecular weight of 365.59 g/mol. Its IUPAC name is 2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(2-thiophen-3-ylpropyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(2-thiophen-3-ylpropyl)guanidine
PubChem CID111704681
Molecular FormulaC19H35N5S
Molecular Weight365.59 g/mol
Exact Mass365.26
IUPAC Name2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(2-thiophen-3-ylpropyl)guanidine
SMILESC/N=C(\NCC(C)c1ccsc1)NCC(C(C)C)N1CCN(C)CC1
InChIInChI=1S/C19H35N5S/c1-15(2)18(24-9-7-23(5)8-10-24)13-22-19(20-4)21-12-16(3)17-6-11-25-14-17/h6,11,14-16,18H,7-10,12-13H2,1-5H3,(H2,20,21,22)
InChIKeyYFJLLUILONPRRI-UHFFFAOYSA-N
XLogP2.29
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.59
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(3-pyrrolidin-1-ylpropyl)-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111703653
1-ethyl-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine
CID 111702778
2-methyl-1-(2-pyrrolidin-1-ylbutyl)-3-(2-thiophen-3-ylpropyl)guanidine
CID 111704294
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine
CID 109408695
1-butyl-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111703317
2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-[(4-methylphenyl)methyl]guanidine
CID 111245065
1-(2-ethylbutyl)-2-methyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine
CID 111891371
2-methyl-1-[2-(4-methylpiperazin-1-yl)propyl]-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111343334
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine
CID 111704032
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-phenylsulfanylpropyl)guanidine
CID 111677564

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(2-thiophen-3-ylpropyl)guanidine?
The IUPAC name of 2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(2-thiophen-3-ylpropyl)guanidine (CID 111704681) is 2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(2-thiophen-3-ylpropyl)guanidine.
What is the SMILES notation for 2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(2-thiophen-3-ylpropyl)guanidine?
The canonical SMILES for 2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(2-thiophen-3-ylpropyl)guanidine is C/N=C(\NCC(C)c1ccsc1)NCC(C(C)C)N1CCN(C)CC1.
What is the InChIKey of 2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(2-thiophen-3-ylpropyl)guanidine?
The InChIKey is YFJLLUILONPRRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N5S/c1-15(2)18(24-9-7-23(5)8-10-24)13-22-19(20-4)21-12-16(3)17-6-11-25-14-17/h6,11,14-16,18H,7-10,12-13H2,1-5H3,(H2,20,21,22).
What are the key properties of 2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(2-thiophen-3-ylpropyl)guanidine?
2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(2-thiophen-3-ylpropyl)guanidine has a molecular weight of 365.59 g/mol, XLogP of 2.29, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(2-thiophen-3-ylpropyl)guanidine is sourced from PubChem (CID 111704681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).