1-[1-(4-chlorophenyl)pyrrolidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(oxolan-3-ylmethyl)guanidine

C22H29ClN4O2 — CID 110061358

IUPAC1-[1-(4-chlorophenyl)pyrrolidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(oxolan-3-ylmethyl)guanidine
SMILESClc1ccc(N2CCC(N/C(=N/CC3CCOC3)NCCc3ccco3)C2)cc1
InChIInChI=1S/C22H29ClN4O2/c23-18-3-5-20(6-4-18)27-11-8-19(15-27)26-22(25-14-17-9-13-28-16-17)24-10-7-21-2-1-12-29-21/h1-6,12,17,19H,7-11,13-16H2,(H2,24,25,26)
InChIKeyONKPXVWUJVGKQJ-UHFFFAOYSA-N
MW416.95 g/mol
LogP3.33
Rot. Bonds7

About 1-[1-(4-chlorophenyl)pyrrolidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(oxolan-3-ylmethyl)guanidine

1-[1-(4-chlorophenyl)pyrrolidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(oxolan-3-ylmethyl)guanidine (PubChem CID 110061358) has the molecular formula C22H29ClN4O2 and a molecular weight of 416.95 g/mol. Its IUPAC name is 1-[1-(4-chlorophenyl)pyrrolidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(oxolan-3-ylmethyl)guanidine.

Molecular Properties

Compound Name1-[1-(4-chlorophenyl)pyrrolidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(oxolan-3-ylmethyl)guanidine
PubChem CID110061358
Molecular FormulaC22H29ClN4O2
Molecular Weight416.95 g/mol
Exact Mass416.20
IUPAC Name1-[1-(4-chlorophenyl)pyrrolidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(oxolan-3-ylmethyl)guanidine
SMILESClc1ccc(N2CCC(N/C(=N/CC3CCOC3)NCCc3ccco3)C2)cc1
InChIInChI=1S/C22H29ClN4O2/c23-18-3-5-20(6-4-18)27-11-8-19(15-27)26-22(25-14-17-9-13-28-16-17)24-10-7-21-2-1-12-29-21/h1-6,12,17,19H,7-11,13-16H2,(H2,24,25,26)
InChIKeyONKPXVWUJVGKQJ-UHFFFAOYSA-N
XLogP3.33
TPSA62.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.95
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(oxolan-3-ylmethyl)guanidine
CID 110058662
1-[2-(furan-2-yl)ethyl]-2-(oxolan-3-ylmethyl)-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]guanidine
CID 110056032
1-[1-(cyclopentylmethyl)pyrrolidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 110056085
1-(1-cyclopropyl-5-methylpyrrolidin-3-yl)-3-[2-(furan-2-yl)ethyl]-2-(oxolan-3-ylmethyl)guanidine
CID 110058216
2-benzyl-1-[2-(furan-2-yl)ethyl]-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111909919
2-[[[[1-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]amino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide
CID 110061382
1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 119150551
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine
CID 110057228
2-butyl-1-[2-(furan-2-yl)ethyl]-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]guanidine
CID 110056024
1-[2-(furan-2-yl)ethyl]-2-(oxolan-3-ylmethyl)-3-(2-pentan-3-yloxan-4-yl)guanidine;hydroiodide
CID 110061429
1-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]guanidine
CID 110056026
1-[2-(furan-2-yl)ethyl]-3-(oxolan-2-ylmethyl)-2-(oxolan-3-ylmethyl)guanidine
CID 111651732

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chlorophenyl)pyrrolidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(oxolan-3-ylmethyl)guanidine?
The IUPAC name of 1-[1-(4-chlorophenyl)pyrrolidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(oxolan-3-ylmethyl)guanidine (CID 110061358) is 1-[1-(4-chlorophenyl)pyrrolidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(oxolan-3-ylmethyl)guanidine.
What is the SMILES notation for 1-[1-(4-chlorophenyl)pyrrolidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(oxolan-3-ylmethyl)guanidine?
The canonical SMILES for 1-[1-(4-chlorophenyl)pyrrolidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(oxolan-3-ylmethyl)guanidine is Clc1ccc(N2CCC(N/C(=N/CC3CCOC3)NCCc3ccco3)C2)cc1.
What is the InChIKey of 1-[1-(4-chlorophenyl)pyrrolidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(oxolan-3-ylmethyl)guanidine?
The InChIKey is ONKPXVWUJVGKQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN4O2/c23-18-3-5-20(6-4-18)27-11-8-19(15-27)26-22(25-14-17-9-13-28-16-17)24-10-7-21-2-1-12-29-21/h1-6,12,17,19H,7-11,13-16H2,(H2,24,25,26).
What are the key properties of 1-[1-(4-chlorophenyl)pyrrolidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(oxolan-3-ylmethyl)guanidine?
1-[1-(4-chlorophenyl)pyrrolidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(oxolan-3-ylmethyl)guanidine has a molecular weight of 416.95 g/mol, XLogP of 3.33, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-chlorophenyl)pyrrolidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(oxolan-3-ylmethyl)guanidine is sourced from PubChem (CID 110061358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).