1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]guanidine

C20H26ClN5O — CID 109463620

IUPAC1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccnc(OC)c1)NC1CCN(c2cccc(Cl)c2)C1
InChIInChI=1S/C20H26ClN5O/c1-3-22-20(24-13-15-7-9-23-19(11-15)27-2)25-17-8-10-26(14-17)18-6-4-5-16(21)12-18/h4-7,9,11-12,17H,3,8,10,13-14H2,1-2H3,(H2,22,24,25)
InChIKeyJLZYVDWAOAJLCN-UHFFFAOYSA-N
MW387.92 g/mol
LogP3.08
Rot. Bonds6

About 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]guanidine

1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]guanidine (PubChem CID 109463620) has the molecular formula C20H26ClN5O and a molecular weight of 387.92 g/mol. Its IUPAC name is 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]guanidine.

Molecular Properties

Compound Name1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]guanidine
PubChem CID109463620
Molecular FormulaC20H26ClN5O
Molecular Weight387.92 g/mol
Exact Mass387.18
IUPAC Name1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccnc(OC)c1)NC1CCN(c2cccc(Cl)c2)C1
InChIInChI=1S/C20H26ClN5O/c1-3-22-20(24-13-15-7-9-23-19(11-15)27-2)25-17-8-10-26(14-17)18-6-4-5-16(21)12-18/h4-7,9,11-12,17H,3,8,10,13-14H2,1-2H3,(H2,22,24,25)
InChIKeyJLZYVDWAOAJLCN-UHFFFAOYSA-N
XLogP3.08
TPSA61.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.92
LogP ≤ 53.08
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-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 109463429
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
CID 109463422
1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111917874
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine
CID 109464156
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-[(6-chloro-3-pyridinyl)methyl]-3-ethylguanidine
CID 109463420
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine
CID 109463476
3-[[[[[1-(3-chlorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide
CID 109462792
3-[[[[[1-(3-chlorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]methyl]benzamide
CID 109463830
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-(2-methoxyethyl)guanidine
CID 109463252
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-(3-methoxypropyl)guanidine
CID 109463818
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-(2-hydroxyethyl)guanidine;hydroiodide
CID 109463461
1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111921676

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]guanidine?
The IUPAC name of 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]guanidine (CID 109463620) is 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]guanidine.
What is the SMILES notation for 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]guanidine?
The canonical SMILES for 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]guanidine is CCN/C(=N\Cc1ccnc(OC)c1)NC1CCN(c2cccc(Cl)c2)C1.
What is the InChIKey of 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]guanidine?
The InChIKey is JLZYVDWAOAJLCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN5O/c1-3-22-20(24-13-15-7-9-23-19(11-15)27-2)25-17-8-10-26(14-17)18-6-4-5-16(21)12-18/h4-7,9,11-12,17H,3,8,10,13-14H2,1-2H3,(H2,22,24,25).
What are the key properties of 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]guanidine?
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]guanidine has a molecular weight of 387.92 g/mol, XLogP of 3.08, 6 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-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]guanidine is sourced from PubChem (CID 109463620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).