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

C22H37N5 — CID 111909963

IUPAC2-methyl-1-[4-(2-methylpiperidin-1-yl)butyl]-3-(1-phenylpyrrolidin-3-yl)guanidine
SMILESC/N=C(\NCCCCN1CCCCC1C)NC1CCN(c2ccccc2)C1
InChIInChI=1S/C22H37N5/c1-19-10-6-8-15-26(19)16-9-7-14-24-22(23-2)25-20-13-17-27(18-20)21-11-4-3-5-12-21/h3-5,11-12,19-20H,6-10,13-18H2,1-2H3,(H2,23,24,25)
InChIKeyBOCJKOZDOWZCEX-UHFFFAOYSA-N
MW371.57 g/mol
LogP3.08
Rot. Bonds7

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

2-methyl-1-[4-(2-methylpiperidin-1-yl)butyl]-3-(1-phenylpyrrolidin-3-yl)guanidine (PubChem CID 111909963) has the molecular formula C22H37N5 and a molecular weight of 371.57 g/mol. Its IUPAC name is 2-methyl-1-[4-(2-methylpiperidin-1-yl)butyl]-3-(1-phenylpyrrolidin-3-yl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[4-(2-methylpiperidin-1-yl)butyl]-3-(1-phenylpyrrolidin-3-yl)guanidine
PubChem CID111909963
Molecular FormulaC22H37N5
Molecular Weight371.57 g/mol
Exact Mass371.30
IUPAC Name2-methyl-1-[4-(2-methylpiperidin-1-yl)butyl]-3-(1-phenylpyrrolidin-3-yl)guanidine
SMILESC/N=C(\NCCCCN1CCCCC1C)NC1CCN(c2ccccc2)C1
InChIInChI=1S/C22H37N5/c1-19-10-6-8-15-26(19)16-9-7-14-24-22(23-2)25-20-13-17-27(18-20)21-11-4-3-5-12-21/h3-5,11-12,19-20H,6-10,13-18H2,1-2H3,(H2,23,24,25)
InChIKeyBOCJKOZDOWZCEX-UHFFFAOYSA-N
XLogP3.08
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.57
LogP ≤ 53.08
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'}

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Related Compounds

2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111909657
2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111909654
1-cyclopropyl-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine
CID 110934011
1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111911027
1-benzyl-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 110952785
2-methyl-1-[4-(2-methylpiperidin-1-yl)butyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135998
1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111910316
2-methyl-1-[2-(3-methylpiperidin-1-yl)ethyl]-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111910209
2-methyl-1-(3-methylbutyl)-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111910773
tert-butyl N-[2-[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]ethyl]carbamate
CID 111911081
2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-prop-2-ynylguanidine
CID 111910545
2-methyl-1-[4-(2-phenylethoxy)butyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111911054

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-(2-methylpiperidin-1-yl)butyl]-3-(1-phenylpyrrolidin-3-yl)guanidine?
The IUPAC name of 2-methyl-1-[4-(2-methylpiperidin-1-yl)butyl]-3-(1-phenylpyrrolidin-3-yl)guanidine (CID 111909963) is 2-methyl-1-[4-(2-methylpiperidin-1-yl)butyl]-3-(1-phenylpyrrolidin-3-yl)guanidine.
What is the SMILES notation for 2-methyl-1-[4-(2-methylpiperidin-1-yl)butyl]-3-(1-phenylpyrrolidin-3-yl)guanidine?
The canonical SMILES for 2-methyl-1-[4-(2-methylpiperidin-1-yl)butyl]-3-(1-phenylpyrrolidin-3-yl)guanidine is C/N=C(\NCCCCN1CCCCC1C)NC1CCN(c2ccccc2)C1.
What is the InChIKey of 2-methyl-1-[4-(2-methylpiperidin-1-yl)butyl]-3-(1-phenylpyrrolidin-3-yl)guanidine?
The InChIKey is BOCJKOZDOWZCEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N5/c1-19-10-6-8-15-26(19)16-9-7-14-24-22(23-2)25-20-13-17-27(18-20)21-11-4-3-5-12-21/h3-5,11-12,19-20H,6-10,13-18H2,1-2H3,(H2,23,24,25).
What are the key properties of 2-methyl-1-[4-(2-methylpiperidin-1-yl)butyl]-3-(1-phenylpyrrolidin-3-yl)guanidine?
2-methyl-1-[4-(2-methylpiperidin-1-yl)butyl]-3-(1-phenylpyrrolidin-3-yl)guanidine has a molecular weight of 371.57 g/mol, XLogP of 3.08, 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-(2-methylpiperidin-1-yl)butyl]-3-(1-phenylpyrrolidin-3-yl)guanidine is sourced from PubChem (CID 111909963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).