1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-[(1-phenylcyclopentyl)methyl]guanidine

C21H35N3O2 — CID 111852754

IUPAC1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-[(1-phenylcyclopentyl)methyl]guanidine
SMILESC/N=C(\NCCCCOCCOC)NCC1(c2ccccc2)CCCC1
InChIInChI=1S/C21H35N3O2/c1-22-20(23-14-8-9-15-26-17-16-25-2)24-18-21(12-6-7-13-21)19-10-4-3-5-11-19/h3-5,10-11H,6-9,12-18H2,1-2H3,(H2,22,23,24)
InChIKeyUOZOUAPVRJSVMC-UHFFFAOYSA-N
MW361.53 g/mol
LogP3.11
Rot. Bonds11

About 1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-[(1-phenylcyclopentyl)methyl]guanidine

1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-[(1-phenylcyclopentyl)methyl]guanidine (PubChem CID 111852754) has the molecular formula C21H35N3O2 and a molecular weight of 361.53 g/mol. Its IUPAC name is 1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-[(1-phenylcyclopentyl)methyl]guanidine.

Molecular Properties

Compound Name1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-[(1-phenylcyclopentyl)methyl]guanidine
PubChem CID111852754
Molecular FormulaC21H35N3O2
Molecular Weight361.53 g/mol
Exact Mass361.27
IUPAC Name1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-[(1-phenylcyclopentyl)methyl]guanidine
SMILESC/N=C(\NCCCCOCCOC)NCC1(c2ccccc2)CCCC1
InChIInChI=1S/C21H35N3O2/c1-22-20(23-14-8-9-15-26-17-16-25-2)24-18-21(12-6-7-13-21)19-10-4-3-5-11-19/h3-5,10-11H,6-9,12-18H2,1-2H3,(H2,22,23,24)
InChIKeyUOZOUAPVRJSVMC-UHFFFAOYSA-N
XLogP3.11
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.53
LogP ≤ 53.11
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

1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111406142
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111406258
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine
CID 111640274
1-[3-(2-methoxyethoxy)propyl]-3-[[1-(4-methoxyphenyl)cyclohexyl]methyl]-2-methylguanidine;hydroiodide
CID 111405924
1-(2-methoxyethyl)-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 75532561
1-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111405500
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 111392423
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111392422
N-[2-[[N'-methyl-N-[(1-phenylcyclopentyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111852426
2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111856740
1-butyl-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 111149436
1-[[1-(4-chlorophenyl)cyclobutyl]methyl]-3-(4-ethoxybutyl)-2-methylguanidine
CID 111945221

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-[(1-phenylcyclopentyl)methyl]guanidine?
The IUPAC name of 1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-[(1-phenylcyclopentyl)methyl]guanidine (CID 111852754) is 1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-[(1-phenylcyclopentyl)methyl]guanidine.
What is the SMILES notation for 1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-[(1-phenylcyclopentyl)methyl]guanidine?
The canonical SMILES for 1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-[(1-phenylcyclopentyl)methyl]guanidine is C/N=C(\NCCCCOCCOC)NCC1(c2ccccc2)CCCC1.
What is the InChIKey of 1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-[(1-phenylcyclopentyl)methyl]guanidine?
The InChIKey is UOZOUAPVRJSVMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O2/c1-22-20(23-14-8-9-15-26-17-16-25-2)24-18-21(12-6-7-13-21)19-10-4-3-5-11-19/h3-5,10-11H,6-9,12-18H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-[(1-phenylcyclopentyl)methyl]guanidine?
1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-[(1-phenylcyclopentyl)methyl]guanidine has a molecular weight of 361.53 g/mol, XLogP of 3.11, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-[(1-phenylcyclopentyl)methyl]guanidine is sourced from PubChem (CID 111852754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).