1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide

C21H36IN5 — CID 109459085

IUPAC1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCC1CCN(C)C1)NC1CCN(Cc2ccccc2)C(C)C1.I
InChIInChI=1S/C21H35N5.HI/c1-17-13-20(10-12-26(17)16-18-7-5-4-6-8-18)24-21(22-2)23-14-19-9-11-25(3)15-19;/h4-8,17,19-20H,9-16H2,1-3H3,(H2,22,23,24);1H
InChIKeyPNESDHQYUJQDKB-UHFFFAOYSA-N
MW485.46 g/mol
LogP2.77
Rot. Bonds5

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

1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide (PubChem CID 109459085) has the molecular formula C21H36IN5 and a molecular weight of 485.46 g/mol. Its IUPAC name is 1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
PubChem CID109459085
Molecular FormulaC21H36IN5
Molecular Weight485.46 g/mol
Exact Mass485.20
IUPAC Name1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCC1CCN(C)C1)NC1CCN(Cc2ccccc2)C(C)C1.I
InChIInChI=1S/C21H35N5.HI/c1-17-13-20(10-12-26(17)16-18-7-5-4-6-8-18)24-21(22-2)23-14-19-9-11-25(3)15-19;/h4-8,17,19-20H,9-16H2,1-3H3,(H2,22,23,24);1H
InChIKeyPNESDHQYUJQDKB-UHFFFAOYSA-N
XLogP2.77
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.46
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(1-benzyl-2-methylpiperidin-4-yl)-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 109458063
1-(1-benzyl-2-methylpiperidin-4-yl)-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 109457277
1-(1-benzyl-2-methylpiperidin-4-yl)-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine;hydroiodide
CID 109459105
1-(1-benzyl-2-methylpiperidin-4-yl)-3-butyl-2-methylguanidine;hydroiodide
CID 109458327
1-(1-benzyl-2-methylpiperidin-4-yl)-3-[(1-ethylpiperidin-2-yl)methyl]-2-methylguanidine
CID 109459306
1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 109459331
2-[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide
CID 109457349
1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methylguanidine
CID 109459040
1-(1-benzyl-2-methylpiperidin-4-yl)-3-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methylguanidine
CID 109457250
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine
CID 110985940
4-[[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
CID 109457751
1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 109457329

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide (CID 109459085) is 1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide is C/N=C(\NCC1CCN(C)C1)NC1CCN(Cc2ccccc2)C(C)C1.I.
What is the InChIKey of 1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is PNESDHQYUJQDKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5.HI/c1-17-13-20(10-12-26(17)16-18-7-5-4-6-8-18)24-21(22-2)23-14-19-9-11-25(3)15-19;/h4-8,17,19-20H,9-16H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?
1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 485.46 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 109459085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).