1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine

C19H34ClN5OS — CID 111702254

IUPAC1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine
SMILESCCN/C(=N\CC(C(C)C)N1CCN(C)CC1)NCC(O)c1ccc(Cl)s1
InChIInChI=1S/C19H34ClN5OS/c1-5-21-19(23-13-16(26)17-6-7-18(20)27-17)22-12-15(14(2)3)25-10-8-24(4)9-11-25/h6-7,14-16,26H,5,8-13H2,1-4H3,(H2,21,22,23)
InChIKeyDVNVESMEBSGQFT-UHFFFAOYSA-N
MW416.04 g/mol
LogP2.26
Rot. Bonds8

About 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine

1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine (PubChem CID 111702254) has the molecular formula C19H34ClN5OS and a molecular weight of 416.04 g/mol. Its IUPAC name is 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine.

Molecular Properties

Compound Name1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine
PubChem CID111702254
Molecular FormulaC19H34ClN5OS
Molecular Weight416.04 g/mol
Exact Mass415.22
IUPAC Name1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine
SMILESCCN/C(=N\CC(C(C)C)N1CCN(C)CC1)NCC(O)c1ccc(Cl)s1
InChIInChI=1S/C19H34ClN5OS/c1-5-21-19(23-13-16(26)17-6-7-18(20)27-17)22-12-15(14(2)3)25-10-8-24(4)9-11-25/h6-7,14-16,26H,5,8-13H2,1-4H3,(H2,21,22,23)
InChIKeyDVNVESMEBSGQFT-UHFFFAOYSA-N
XLogP2.26
TPSA63.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.04
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111702149
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-(2-ethylbutyl)guanidine;hydroiodide
CID 111990094
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111502234
1-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(2-phenylethyl)guanidine
CID 111135005
2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
CID 111702553
2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111502343
1-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111349583
1-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-[2-(2-methylphenoxy)propyl]guanidine
CID 111687190
1-ethyl-3-[2-(2-methoxyphenoxy)propyl]-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine
CID 111683676
1-(cyclopropylmethyl)-3-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine
CID 111870645
1-(cyclopropylmethyl)-3-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111870644
2-[(2-chlorophenyl)methyl]-1-ethyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine
CID 111174641

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine?
The IUPAC name of 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine (CID 111702254) is 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine.
What is the SMILES notation for 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine?
The canonical SMILES for 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine is CCN/C(=N\CC(C(C)C)N1CCN(C)CC1)NCC(O)c1ccc(Cl)s1.
What is the InChIKey of 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine?
The InChIKey is DVNVESMEBSGQFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34ClN5OS/c1-5-21-19(23-13-16(26)17-6-7-18(20)27-17)22-12-15(14(2)3)25-10-8-24(4)9-11-25/h6-7,14-16,26H,5,8-13H2,1-4H3,(H2,21,22,23).
What are the key properties of 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine?
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine has a molecular weight of 416.04 g/mol, XLogP of 2.26, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine is sourced from PubChem (CID 111702254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).