1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine

C19H33N5S — CID 111345545

IUPAC1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
SMILESCCN1CCN(Cc2ccccc2CN/C(=N/C)NCCSC)CC1
InChIInChI=1S/C19H33N5S/c1-4-23-10-12-24(13-11-23)16-18-8-6-5-7-17(18)15-22-19(20-2)21-9-14-25-3/h5-8H,4,9-16H2,1-3H3,(H2,20,21,22)
InChIKeyAWCURFNKKPTNFB-UHFFFAOYSA-N
MW363.58 g/mol
LogP1.85
Rot. Bonds8

About 1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine

1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine (PubChem CID 111345545) has the molecular formula C19H33N5S and a molecular weight of 363.58 g/mol. Its IUPAC name is 1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine.

Molecular Properties

Compound Name1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
PubChem CID111345545
Molecular FormulaC19H33N5S
Molecular Weight363.58 g/mol
Exact Mass363.25
IUPAC Name1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
SMILESCCN1CCN(Cc2ccccc2CN/C(=N/C)NCCSC)CC1
InChIInChI=1S/C19H33N5S/c1-4-23-10-12-24(13-11-23)16-18-8-6-5-7-17(18)15-22-19(20-2)21-9-14-25-3/h5-8H,4,9-16H2,1-3H3,(H2,20,21,22)
InChIKeyAWCURFNKKPTNFB-UHFFFAOYSA-N
XLogP1.85
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.58
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111134770
1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 110977227
1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109472230
1-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111344166
1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111053511
1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111350737
1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 111340331
1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111193996
1-[2-(2-butoxyethoxy)ethyl]-3-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methylguanidine
CID 111694028
2-methyl-1-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(2-methylsulfanylethyl)guanidine
CID 111344553
1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methylguanidine
CID 110915955
2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-propylguanidine
CID 111227021

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine?
The IUPAC name of 1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine (CID 111345545) is 1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine.
What is the SMILES notation for 1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine?
The canonical SMILES for 1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine is CCN1CCN(Cc2ccccc2CN/C(=N/C)NCCSC)CC1.
What is the InChIKey of 1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine?
The InChIKey is AWCURFNKKPTNFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N5S/c1-4-23-10-12-24(13-11-23)16-18-8-6-5-7-17(18)15-22-19(20-2)21-9-14-25-3/h5-8H,4,9-16H2,1-3H3,(H2,20,21,22).
What are the key properties of 1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine?
1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine has a molecular weight of 363.58 g/mol, XLogP of 1.85, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine is sourced from PubChem (CID 111345545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).