1-ethyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine

C22H34N6S — CID 111522789

IUPAC1-ethyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ncc(C)s1)NCCCN1CCN(C)CC1c1ccccc1
InChIInChI=1S/C22H34N6S/c1-4-23-22(26-16-21-25-15-18(2)29-21)24-11-8-12-28-14-13-27(3)17-20(28)19-9-6-5-7-10-19/h5-7,9-10,15,20H,4,8,11-14,16-17H2,1-3H3,(H2,23,24,26)
InChIKeyWTMGHUSYGJJKAK-UHFFFAOYSA-N
MW414.62 g/mol
LogP2.89
Rot. Bonds8

About 1-ethyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine

1-ethyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine (PubChem CID 111522789) has the molecular formula C22H34N6S and a molecular weight of 414.62 g/mol. Its IUPAC name is 1-ethyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
PubChem CID111522789
Molecular FormulaC22H34N6S
Molecular Weight414.62 g/mol
Exact Mass414.26
IUPAC Name1-ethyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ncc(C)s1)NCCCN1CCN(C)CC1c1ccccc1
InChIInChI=1S/C22H34N6S/c1-4-23-22(26-16-21-25-15-18(2)29-21)24-11-8-12-28-14-13-27(3)17-20(28)19-9-6-5-7-10-19/h5-7,9-10,15,20H,4,8,11-14,16-17H2,1-3H3,(H2,23,24,26)
InChIKeyWTMGHUSYGJJKAK-UHFFFAOYSA-N
XLogP2.89
TPSA55.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.62
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111534229
1-ethyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-2-propylguanidine
CID 111226835
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 109430580
1-ethyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 111178101
1-ethyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111584784
1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111512219
1-ethyl-3-(2-methoxyethyl)-2-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 110939947
1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111655847
1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111523553
1-(3-cyclopentylpropyl)-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111523248
1-ethyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111021036
1-ethyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111146370

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine (CID 111522789) is 1-ethyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine is CCN/C(=N\Cc1ncc(C)s1)NCCCN1CCN(C)CC1c1ccccc1.
What is the InChIKey of 1-ethyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine?
The InChIKey is WTMGHUSYGJJKAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N6S/c1-4-23-22(26-16-21-25-15-18(2)29-21)24-11-8-12-28-14-13-27(3)17-20(28)19-9-6-5-7-10-19/h5-7,9-10,15,20H,4,8,11-14,16-17H2,1-3H3,(H2,23,24,26).
What are the key properties of 1-ethyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine?
1-ethyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine has a molecular weight of 414.62 g/mol, XLogP of 2.89, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine is sourced from PubChem (CID 111522789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).