1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine

C18H29ClN4O2 — CID 109463324

IUPAC1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
SMILESC/N=C(\NCCCOCCOC)NC1CCN(c2cccc(Cl)c2)C1
InChIInChI=1S/C18H29ClN4O2/c1-20-18(21-8-4-10-25-12-11-24-2)22-16-7-9-23(14-16)17-6-3-5-15(19)13-17/h3,5-6,13,16H,4,7-12,14H2,1-2H3,(H2,20,21,22)
InChIKeyZDHOIDBKZDTGDW-UHFFFAOYSA-N
MW368.91 g/mol
LogP2.14
Rot. Bonds9

About 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine

1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine (PubChem CID 109463324) has the molecular formula C18H29ClN4O2 and a molecular weight of 368.91 g/mol. Its IUPAC name is 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
PubChem CID109463324
Molecular FormulaC18H29ClN4O2
Molecular Weight368.91 g/mol
Exact Mass368.20
IUPAC Name1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
SMILESC/N=C(\NCCCOCCOC)NC1CCN(c2cccc(Cl)c2)C1
InChIInChI=1S/C18H29ClN4O2/c1-20-18(21-8-4-10-25-12-11-24-2)22-16-7-9-23(14-16)17-6-3-5-15(19)13-17/h3,5-6,13,16H,4,7-12,14H2,1-2H3,(H2,20,21,22)
InChIKeyZDHOIDBKZDTGDW-UHFFFAOYSA-N
XLogP2.14
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.91
LogP ≤ 52.14
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-[4-(2-methoxyethoxy)butyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111911027
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-propylguanidine
CID 109462918
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 109462826
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[2-(cyclopropylmethoxy)ethyl]-2-methylguanidine;hydroiodide
CID 109463853
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-(2-cyclopropylethyl)-2-methylguanidine;hydroiodide
CID 109463861
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[4-(2-methylimidazol-1-yl)butyl]guanidine
CID 109462592
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[[1-(2-methoxyethyl)cyclobutyl]methyl]-2-methylguanidine;hydroiodide
CID 109463673
N-[3-[2-[[N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide
CID 109462887
N-[2-[[N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]ethyl]furan-2-carboxamide
CID 109463312
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methylguanidine
CID 109463134
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 109463105
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-(3-methoxypropyl)guanidine
CID 109463818

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine?
The IUPAC name of 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine (CID 109463324) is 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine.
What is the SMILES notation for 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine?
The canonical SMILES for 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine is C/N=C(\NCCCOCCOC)NC1CCN(c2cccc(Cl)c2)C1.
What is the InChIKey of 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine?
The InChIKey is ZDHOIDBKZDTGDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29ClN4O2/c1-20-18(21-8-4-10-25-12-11-24-2)22-16-7-9-23(14-16)17-6-3-5-15(19)13-17/h3,5-6,13,16H,4,7-12,14H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine?
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine has a molecular weight of 368.91 g/mol, XLogP of 2.14, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine is sourced from PubChem (CID 109463324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).