1-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine

C21H35ClN4O2 — CID 111789670

IUPAC1-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
SMILESC/N=C(\NCCCOCCOC)NCC1CCN(Cc2ccccc2Cl)CC1
InChIInChI=1S/C21H35ClN4O2/c1-23-21(24-10-5-13-28-15-14-27-2)25-16-18-8-11-26(12-9-18)17-19-6-3-4-7-20(19)22/h3-4,6-7,18H,5,8-17H2,1-2H3,(H2,23,24,25)
InChIKeyFHLDGHJPBGDVQF-UHFFFAOYSA-N
MW410.99 g/mol
LogP2.77
Rot. Bonds11

About 1-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine

1-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine (PubChem CID 111789670) has the molecular formula C21H35ClN4O2 and a molecular weight of 410.99 g/mol. Its IUPAC name is 1-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
PubChem CID111789670
Molecular FormulaC21H35ClN4O2
Molecular Weight410.99 g/mol
Exact Mass410.24
IUPAC Name1-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
SMILESC/N=C(\NCCCOCCOC)NCC1CCN(Cc2ccccc2Cl)CC1
InChIInChI=1S/C21H35ClN4O2/c1-23-21(24-10-5-13-28-15-14-27-2)25-16-18-8-11-26(12-9-18)17-19-6-3-4-7-20(19)22/h3-4,6-7,18H,5,8-17H2,1-2H3,(H2,23,24,25)
InChIKeyFHLDGHJPBGDVQF-UHFFFAOYSA-N
XLogP2.77
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.99
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111789495
1-tert-butyl-3-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-2-methylguanidine
CID 111547181
N-tert-butyl-2-[[N-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111789602
1-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine
CID 111789388
2-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide
CID 111548056
1-[3-(2-methoxyethoxy)propyl]-3-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 111789681
1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine
CID 111882975
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine
CID 111407009
1-[(2-chlorophenyl)methyl]-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine
CID 111174765
3-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-N-(2-methoxyethyl)propanamide
CID 56704613
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111404866
1-[2-(2,6-dichlorophenyl)ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111407053

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine?
The IUPAC name of 1-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine (CID 111789670) is 1-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine.
What is the SMILES notation for 1-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine?
The canonical SMILES for 1-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine is C/N=C(\NCCCOCCOC)NCC1CCN(Cc2ccccc2Cl)CC1.
What is the InChIKey of 1-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine?
The InChIKey is FHLDGHJPBGDVQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35ClN4O2/c1-23-21(24-10-5-13-28-15-14-27-2)25-16-18-8-11-26(12-9-18)17-19-6-3-4-7-20(19)22/h3-4,6-7,18H,5,8-17H2,1-2H3,(H2,23,24,25).
What are the key properties of 1-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine?
1-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine has a molecular weight of 410.99 g/mol, XLogP of 2.77, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine is sourced from PubChem (CID 111789670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).