1-(3-butoxypropyl)-3-[2-(5-chlorothiophen-2-yl)ethyl]-2-methylguanidine

C15H26ClN3OS — CID 111239733

IUPAC1-(3-butoxypropyl)-3-[2-(5-chlorothiophen-2-yl)ethyl]-2-methylguanidine
SMILESCCCCOCCCN/C(=N\C)NCCc1ccc(Cl)s1
InChIInChI=1S/C15H26ClN3OS/c1-3-4-11-20-12-5-9-18-15(17-2)19-10-8-13-6-7-14(16)21-13/h6-7H,3-5,8-12H2,1-2H3,(H2,17,18,19)
InChIKeyZHNHDHSBCOTFRW-UHFFFAOYSA-N
MW331.91 g/mol
LogP3.32
Rot. Bonds10

About 1-(3-butoxypropyl)-3-[2-(5-chlorothiophen-2-yl)ethyl]-2-methylguanidine

1-(3-butoxypropyl)-3-[2-(5-chlorothiophen-2-yl)ethyl]-2-methylguanidine (PubChem CID 111239733) has the molecular formula C15H26ClN3OS and a molecular weight of 331.91 g/mol. Its IUPAC name is 1-(3-butoxypropyl)-3-[2-(5-chlorothiophen-2-yl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(3-butoxypropyl)-3-[2-(5-chlorothiophen-2-yl)ethyl]-2-methylguanidine
PubChem CID111239733
Molecular FormulaC15H26ClN3OS
Molecular Weight331.91 g/mol
Exact Mass331.15
IUPAC Name1-(3-butoxypropyl)-3-[2-(5-chlorothiophen-2-yl)ethyl]-2-methylguanidine
SMILESCCCCOCCCN/C(=N\C)NCCc1ccc(Cl)s1
InChIInChI=1S/C15H26ClN3OS/c1-3-4-11-20-12-5-9-18-15(17-2)19-10-8-13-6-7-14(16)21-13/h6-7H,3-5,8-12H2,1-2H3,(H2,17,18,19)
InChIKeyZHNHDHSBCOTFRW-UHFFFAOYSA-N
XLogP3.32
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.91
LogP ≤ 53.32
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-butyl-3-[2-(5-chlorothiophen-2-yl)ethyl]-2-methylguanidine
CID 111149698
1-[2-(5-chlorothiophen-2-yl)ethyl]-3-(2-ethoxyethyl)-2-methylguanidine
CID 111896597
1-[2-(5-chlorothiophen-2-yl)ethyl]-3-(cyclopropylmethyl)-2-methylguanidine
CID 111870022
N-(2-butoxyethyl)-2-(5-chlorothiophen-2-yl)ethanamine
CID 106046388
1-(3-butoxypropyl)-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111238792
1-[2-(5-chlorothiophen-2-yl)ethyl]-2-methyl-3-prop-2-ynylguanidine;hydroiodide
CID 119149069
1-(2-butoxyethyl)-3-[2-(4-chlorophenyl)ethyl]-2-methylguanidine
CID 111196648
1-(2-butoxyethyl)-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine
CID 111957913
2-butyl-1-[2-(5-chlorothiophen-2-yl)ethyl]-3-ethylguanidine;hydroiodide
CID 111150383
1-(3-butoxypropyl)-2,3-dimethylguanidine
CID 110914191
1-[2-(5-chlorothiophen-2-yl)ethyl]-3-cyclohexyl-2-methylguanidine
CID 110957680
1-(2-butoxyethyl)-3-[2-(2-chlorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111883206

Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxypropyl)-3-[2-(5-chlorothiophen-2-yl)ethyl]-2-methylguanidine?
The IUPAC name of 1-(3-butoxypropyl)-3-[2-(5-chlorothiophen-2-yl)ethyl]-2-methylguanidine (CID 111239733) is 1-(3-butoxypropyl)-3-[2-(5-chlorothiophen-2-yl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-(3-butoxypropyl)-3-[2-(5-chlorothiophen-2-yl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-(3-butoxypropyl)-3-[2-(5-chlorothiophen-2-yl)ethyl]-2-methylguanidine is CCCCOCCCN/C(=N\C)NCCc1ccc(Cl)s1.
What is the InChIKey of 1-(3-butoxypropyl)-3-[2-(5-chlorothiophen-2-yl)ethyl]-2-methylguanidine?
The InChIKey is ZHNHDHSBCOTFRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26ClN3OS/c1-3-4-11-20-12-5-9-18-15(17-2)19-10-8-13-6-7-14(16)21-13/h6-7H,3-5,8-12H2,1-2H3,(H2,17,18,19).
What are the key properties of 1-(3-butoxypropyl)-3-[2-(5-chlorothiophen-2-yl)ethyl]-2-methylguanidine?
1-(3-butoxypropyl)-3-[2-(5-chlorothiophen-2-yl)ethyl]-2-methylguanidine has a molecular weight of 331.91 g/mol, XLogP of 3.32, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxypropyl)-3-[2-(5-chlorothiophen-2-yl)ethyl]-2-methylguanidine is sourced from PubChem (CID 111239733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).