2-methyl-1-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide

C21H37IN4S — CID 111626355

IUPAC2-methyl-1-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCCSC)NCc1cccc(CN2CCC(C)CC2)c1.I
InChIInChI=1S/C21H36N4S.HI/c1-18-9-12-25(13-10-18)17-20-8-6-7-19(15-20)16-24-21(22-2)23-11-4-5-14-26-3;/h6-8,15,18H,4-5,9-14,16-17H2,1-3H3,(H2,22,23,24);1H
InChIKeyGNDUBGQQYZTGAC-UHFFFAOYSA-N
MW504.53 g/mol
LogP4.34
Rot. Bonds9

About 2-methyl-1-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide

2-methyl-1-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide (PubChem CID 111626355) has the molecular formula C21H37IN4S and a molecular weight of 504.53 g/mol. Its IUPAC name is 2-methyl-1-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
PubChem CID111626355
Molecular FormulaC21H37IN4S
Molecular Weight504.53 g/mol
Exact Mass504.18
IUPAC Name2-methyl-1-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCCSC)NCc1cccc(CN2CCC(C)CC2)c1.I
InChIInChI=1S/C21H36N4S.HI/c1-18-9-12-25(13-10-18)17-20-8-6-7-19(15-20)16-24-21(22-2)23-11-4-5-14-26-3;/h6-8,15,18H,4-5,9-14,16-17H2,1-3H3,(H2,22,23,24);1H
InChIKeyGNDUBGQQYZTGAC-UHFFFAOYSA-N
XLogP4.34
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.53
LogP ≤ 54.34
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-propylguanidine;hydroiodide
CID 111226858
2-methyl-1-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-propylguanidine
CID 111226859
1-(3-methoxypropyl)-2-methyl-3-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
CID 110974215
2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111626721
2-methyl-1-(2-methylcyclopropyl)-3-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111962011
1-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
CID 111629404
2-methyl-1-[(3-methylphenyl)methyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111387451
2-methyl-1-[(3-methylphenyl)methyl]-3-(4-methylsulfanylbutyl)guanidine
CID 111627178
1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111386567
1-benzyl-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111626015
2-methyl-1-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111522535
2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111393970

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide (CID 111626355) is 2-methyl-1-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide is C/N=C(\NCCCCSC)NCc1cccc(CN2CCC(C)CC2)c1.I.
What is the InChIKey of 2-methyl-1-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide?
The InChIKey is GNDUBGQQYZTGAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4S.HI/c1-18-9-12-25(13-10-18)17-20-8-6-7-19(15-20)16-24-21(22-2)23-11-4-5-14-26-3;/h6-8,15,18H,4-5,9-14,16-17H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 2-methyl-1-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide?
2-methyl-1-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide has a molecular weight of 504.53 g/mol, XLogP of 4.34, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 111626355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).