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

C22H38IN5 — CID 111909654

IUPAC2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
SMILESC/N=C(\NCCCCN1CCC(C)CC1)NC1CCN(c2ccccc2)C1.I
InChIInChI=1S/C22H37N5.HI/c1-19-10-15-26(16-11-19)14-7-6-13-24-22(23-2)25-20-12-17-27(18-20)21-8-4-3-5-9-21;/h3-5,8-9,19-20H,6-7,10-18H2,1-2H3,(H2,23,24,25);1H
InChIKeyLDHBTUKWNLFWMK-UHFFFAOYSA-N
MW499.49 g/mol
LogP3.56
Rot. Bonds7

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

2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide (PubChem CID 111909654) has the molecular formula C22H38IN5 and a molecular weight of 499.49 g/mol. Its IUPAC name is 2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
PubChem CID111909654
Molecular FormulaC22H38IN5
Molecular Weight499.49 g/mol
Exact Mass499.22
IUPAC Name2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
SMILESC/N=C(\NCCCCN1CCC(C)CC1)NC1CCN(c2ccccc2)C1.I
InChIInChI=1S/C22H37N5.HI/c1-19-10-15-26(16-11-19)14-7-6-13-24-22(23-2)25-20-12-17-27(18-20)21-8-4-3-5-9-21;/h3-5,8-9,19-20H,6-7,10-18H2,1-2H3,(H2,23,24,25);1H
InChIKeyLDHBTUKWNLFWMK-UHFFFAOYSA-N
XLogP3.56
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.49
LogP ≤ 53.56
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-(1-phenylpyrrolidin-3-yl)-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111909657
1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111910316
1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111910478
2-methyl-1-[4-(2-methylpiperidin-1-yl)butyl]-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111909963
2-methyl-1-[4-(4-phenylpiperazin-1-yl)butyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111017977
2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111910827
1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111911027
2-methyl-1-[2-(3-methylpiperidin-1-yl)ethyl]-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111910209
2-methyl-1-[4-(2-phenylethoxy)butyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111911054
ethyl 7-[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]heptanoate;hydroiodide
CID 111911064
2-methyl-1-(3-methylbutyl)-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111910773
1-(3-benzylsulfonylpropyl)-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111909372

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide (CID 111909654) is 2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide is C/N=C(\NCCCCN1CCC(C)CC1)NC1CCN(c2ccccc2)C1.I.
What is the InChIKey of 2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide?
The InChIKey is LDHBTUKWNLFWMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N5.HI/c1-19-10-15-26(16-11-19)14-7-6-13-24-22(23-2)25-20-12-17-27(18-20)21-8-4-3-5-9-21;/h3-5,8-9,19-20H,6-7,10-18H2,1-2H3,(H2,23,24,25);1H.
What are the key properties of 2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide?
2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide has a molecular weight of 499.49 g/mol, XLogP of 3.56, 7 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-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide is sourced from PubChem (CID 111909654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).