1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine

C20H31ClN4O2 — CID 109462826

IUPAC1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
SMILESC/N=C(\NCCCOCC1CCOC1)NC1CCN(c2cccc(Cl)c2)C1
InChIInChI=1S/C20H31ClN4O2/c1-22-20(23-8-3-10-26-14-16-7-11-27-15-16)24-18-6-9-25(13-18)19-5-2-4-17(21)12-19/h2,4-5,12,16,18H,3,6-11,13-15H2,1H3,(H2,22,23,24)
InChIKeyRXHYVYKWMGGUPQ-UHFFFAOYSA-N
MW394.95 g/mol
LogP2.53
Rot. Bonds8

About 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine

1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine (PubChem CID 109462826) has the molecular formula C20H31ClN4O2 and a molecular weight of 394.95 g/mol. Its IUPAC name is 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine.

Molecular Properties

Compound Name1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
PubChem CID109462826
Molecular FormulaC20H31ClN4O2
Molecular Weight394.95 g/mol
Exact Mass394.21
IUPAC Name1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
SMILESC/N=C(\NCCCOCC1CCOC1)NC1CCN(c2cccc(Cl)c2)C1
InChIInChI=1S/C20H31ClN4O2/c1-22-20(23-8-3-10-26-14-16-7-11-27-15-16)24-18-6-9-25(13-18)19-5-2-4-17(21)12-19/h2,4-5,12,16,18H,3,6-11,13-15H2,1H3,(H2,22,23,24)
InChIKeyRXHYVYKWMGGUPQ-UHFFFAOYSA-N
XLogP2.53
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.95
LogP ≤ 52.53
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-(3-chlorophenyl)pyrrolidin-3-yl]-3-[2-(cyclopropylmethoxy)ethyl]-2-methylguanidine;hydroiodide
CID 109463853
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 109463324
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-propylguanidine
CID 109462918
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-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide
CID 109463177
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 109463365
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methylguanidine
CID 109463870
2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111909417
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-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-2-methylguanidine;hydroiodide
CID 109462811
2-methyl-1-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111645729
1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 109457592

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine?
The IUPAC name of 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine (CID 109462826) is 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine.
What is the SMILES notation for 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine?
The canonical SMILES for 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine is C/N=C(\NCCCOCC1CCOC1)NC1CCN(c2cccc(Cl)c2)C1.
What is the InChIKey of 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine?
The InChIKey is RXHYVYKWMGGUPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31ClN4O2/c1-22-20(23-8-3-10-26-14-16-7-11-27-15-16)24-18-6-9-25(13-18)19-5-2-4-17(21)12-19/h2,4-5,12,16,18H,3,6-11,13-15H2,1H3,(H2,22,23,24).
What are the key properties of 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine?
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine has a molecular weight of 394.95 g/mol, XLogP of 2.53, 8 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]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine is sourced from PubChem (CID 109462826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).