1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine

C22H29N5O3S — CID 111655200

IUPAC1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(C(=O)N2CCNC(=O)C2)cc1)NCC(C)(O)c1ccsc1
InChIInChI=1S/C22H29N5O3S/c1-3-23-21(26-15-22(2,30)18-8-11-31-14-18)25-12-16-4-6-17(7-5-16)20(29)27-10-9-24-19(28)13-27/h4-8,11,14,30H,3,9-10,12-13,15H2,1-2H3,(H,24,28)(H2,23,25,26)
InChIKeyQFFVNUXVBBHGDT-UHFFFAOYSA-N
MW443.57 g/mol
LogP1.28
Rot. Bonds7

About 1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine

1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine (PubChem CID 111655200) has the molecular formula C22H29N5O3S and a molecular weight of 443.57 g/mol. Its IUPAC name is 1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine
PubChem CID111655200
Molecular FormulaC22H29N5O3S
Molecular Weight443.57 g/mol
Exact Mass443.20
IUPAC Name1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(C(=O)N2CCNC(=O)C2)cc1)NCC(C)(O)c1ccsc1
InChIInChI=1S/C22H29N5O3S/c1-3-23-21(26-15-22(2,30)18-8-11-31-14-18)25-12-16-4-6-17(7-5-16)20(29)27-10-9-24-19(28)13-27/h4-8,11,14,30H,3,9-10,12-13,15H2,1-2H3,(H,24,28)(H2,23,25,26)
InChIKeyQFFVNUXVBBHGDT-UHFFFAOYSA-N
XLogP1.28
TPSA106.06 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 51.28
H-Bond Donors ≤ 54
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-ethyl-3-(2-methyl-2-methylsulfanylpropyl)-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine
CID 111611582
1-ethyl-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109473787
1-ethyl-3-(2-ethylbutyl)-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111891008
1-ethyl-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-3-(2-phenylethyl)guanidine
CID 111135381
1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine
CID 111692500
1-ethyl-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135380
1-ethyl-3-(3-methoxypropyl)-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 110973146
1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine
CID 111653768
1-ethyl-3-(2-methylcyclopropyl)-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111961462
1-ethyl-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-3-(2-phenylsulfanylethyl)guanidine
CID 111372639
1-ethyl-3-(furan-2-ylmethyl)-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 110937135
1-ethyl-3-(2-ethylhexyl)-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine
CID 111127925

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine (CID 111655200) is 1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccc(C(=O)N2CCNC(=O)C2)cc1)NCC(C)(O)c1ccsc1.
What is the InChIKey of 1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine?
The InChIKey is QFFVNUXVBBHGDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O3S/c1-3-23-21(26-15-22(2,30)18-8-11-31-14-18)25-12-16-4-6-17(7-5-16)20(29)27-10-9-24-19(28)13-27/h4-8,11,14,30H,3,9-10,12-13,15H2,1-2H3,(H,24,28)(H2,23,25,26).
What are the key properties of 1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine?
1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine has a molecular weight of 443.57 g/mol, XLogP of 1.28, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111655200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).