2-methyl-1-(2-piperidin-1-ylethyl)-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide

C17H36IN5 — CID 111417008

IUPAC2-methyl-1-(2-piperidin-1-ylethyl)-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
SMILESCCCN1CCC(CN/C(=N\C)NCCN2CCCCC2)C1.I
InChIInChI=1S/C17H35N5.HI/c1-3-9-22-12-7-16(15-22)14-20-17(18-2)19-8-13-21-10-5-4-6-11-21;/h16H,3-15H2,1-2H3,(H2,18,19,20);1H
InChIKeyYURAUCJXETUZHZ-UHFFFAOYSA-N
MW437.41 g/mol
LogP1.99
Rot. Bonds7

About 2-methyl-1-(2-piperidin-1-ylethyl)-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide

2-methyl-1-(2-piperidin-1-ylethyl)-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111417008) has the molecular formula C17H36IN5 and a molecular weight of 437.41 g/mol. Its IUPAC name is 2-methyl-1-(2-piperidin-1-ylethyl)-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(2-piperidin-1-ylethyl)-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
PubChem CID111417008
Molecular FormulaC17H36IN5
Molecular Weight437.41 g/mol
Exact Mass437.20
IUPAC Name2-methyl-1-(2-piperidin-1-ylethyl)-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
SMILESCCCN1CCC(CN/C(=N\C)NCCN2CCCCC2)C1.I
InChIInChI=1S/C17H35N5.HI/c1-3-9-22-12-7-16(15-22)14-20-17(18-2)19-8-13-21-10-5-4-6-11-21;/h16H,3-15H2,1-2H3,(H2,18,19,20);1H
InChIKeyYURAUCJXETUZHZ-UHFFFAOYSA-N
XLogP1.99
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.41
LogP ≤ 51.99
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'}

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Related Compounds

1-hexyl-2-methyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111161818
1-(3-cyclopentylpropyl)-2-methyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111947200
1-ethyl-3-(2-piperidin-1-ylethyl)-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111415532
2-methyl-1-(2-methylsulfanylethyl)-3-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111346268
1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine
CID 111883271
1-(2-cyclopropylethyl)-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111604792
1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine
CID 111716986
2-methyl-1-(5-methylhexan-2-yl)-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111203587
2-methyl-1-propan-2-yl-3-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111127385
1-ethyl-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111415942
1-[2-(azepan-1-yl)ethyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111559899
1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111622911

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-piperidin-1-ylethyl)-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(2-piperidin-1-ylethyl)-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide (CID 111417008) is 2-methyl-1-(2-piperidin-1-ylethyl)-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(2-piperidin-1-ylethyl)-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(2-piperidin-1-ylethyl)-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide is CCCN1CCC(CN/C(=N\C)NCCN2CCCCC2)C1.I.
What is the InChIKey of 2-methyl-1-(2-piperidin-1-ylethyl)-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is YURAUCJXETUZHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35N5.HI/c1-3-9-22-12-7-16(15-22)14-20-17(18-2)19-8-13-21-10-5-4-6-11-21;/h16H,3-15H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 2-methyl-1-(2-piperidin-1-ylethyl)-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?
2-methyl-1-(2-piperidin-1-ylethyl)-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 437.41 g/mol, XLogP of 1.99, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-piperidin-1-ylethyl)-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111417008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).