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

C24H42IN5 — CID 111393970

IUPAC2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCCN1CCC(C)CC1)NCc1ccc(CN2CCCC2)cc1.I
InChIInChI=1S/C24H41N5.HI/c1-21-11-17-28(18-12-21)14-4-3-13-26-24(25-2)27-19-22-7-9-23(10-8-22)20-29-15-5-6-16-29;/h7-10,21H,3-6,11-20H2,1-2H3,(H2,25,26,27);1H
InChIKeyLXVRIPSBZFDAHD-UHFFFAOYSA-N
MW527.54 g/mol
LogP4.08
Rot. Bonds9

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

2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111393970) has the molecular formula C24H42IN5 and a molecular weight of 527.54 g/mol. Its IUPAC name is 2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111393970
Molecular FormulaC24H42IN5
Molecular Weight527.54 g/mol
Exact Mass527.25
IUPAC Name2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCCN1CCC(C)CC1)NCc1ccc(CN2CCCC2)cc1.I
InChIInChI=1S/C24H41N5.HI/c1-21-11-17-28(18-12-21)14-4-3-13-26-24(25-2)27-19-22-7-9-23(10-8-22)20-29-15-5-6-16-29;/h7-10,21H,3-6,11-20H2,1-2H3,(H2,25,26,27);1H
InChIKeyLXVRIPSBZFDAHD-UHFFFAOYSA-N
XLogP4.08
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.54
LogP ≤ 54.08
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

1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111394466
1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111394467
1-(3-ethoxypropyl)-2-methyl-3-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111224444
2-methyl-1-pentyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111129289
1-[(4-chlorophenyl)methyl]-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 111130729
2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111387069
1-[(4-cyanophenyl)methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111387057
1-benzyl-3-[4-(4-benzylpiperazin-1-yl)butyl]-2-methylguanidine
CID 110954076
2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[(4-methylsulfonylphenyl)methyl]guanidine
CID 111387070
1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111411755
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111404866
2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111374745

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111393970) is 2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is C/N=C(\NCCCCN1CCC(C)CC1)NCc1ccc(CN2CCCC2)cc1.I.
What is the InChIKey of 2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is LXVRIPSBZFDAHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41N5.HI/c1-21-11-17-28(18-12-21)14-4-3-13-26-24(25-2)27-19-22-7-9-23(10-8-22)20-29-15-5-6-16-29;/h7-10,21H,3-6,11-20H2,1-2H3,(H2,25,26,27);1H.
What are the key properties of 2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 527.54 g/mol, XLogP of 4.08, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111393970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).