1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]guanidine

C20H26BrN5O — CID 111917821

IUPAC1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(OC)nc1)NC1CCN(c2ccc(Br)cc2)C1
InChIInChI=1S/C20H26BrN5O/c1-3-22-20(24-13-15-4-9-19(27-2)23-12-15)25-17-10-11-26(14-17)18-7-5-16(21)6-8-18/h4-9,12,17H,3,10-11,13-14H2,1-2H3,(H2,22,24,25)
InChIKeyVDBILYOTGBUWSE-UHFFFAOYSA-N
MW432.37 g/mol
LogP3.19
Rot. Bonds6

About 1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]guanidine

1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]guanidine (PubChem CID 111917821) has the molecular formula C20H26BrN5O and a molecular weight of 432.37 g/mol. Its IUPAC name is 1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]guanidine.

Molecular Properties

Compound Name1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]guanidine
PubChem CID111917821
Molecular FormulaC20H26BrN5O
Molecular Weight432.37 g/mol
Exact Mass431.13
IUPAC Name1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(OC)nc1)NC1CCN(c2ccc(Br)cc2)C1
InChIInChI=1S/C20H26BrN5O/c1-3-22-20(24-13-15-4-9-19(27-2)23-12-15)25-17-10-11-26(14-17)18-7-5-16(21)6-8-18/h4-9,12,17H,3,10-11,13-14H2,1-2H3,(H2,22,24,25)
InChIKeyVDBILYOTGBUWSE-UHFFFAOYSA-N
XLogP3.19
TPSA61.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.37
LogP ≤ 53.19
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-(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-[(6-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 109463429
1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111917942
1-cyclopropyl-3-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]guanidine
CID 110989321
2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111909561
1-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111914486
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine
CID 109463476
1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111917825
methyl 6-[[[[1-(4-bromophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]hexanoate
CID 111917815
2-benzyl-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111908886
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-[(2-methoxy-4-pyridinyl)methyl]guanidine
CID 109463620

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]guanidine?
The IUPAC name of 1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]guanidine (CID 111917821) is 1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]guanidine.
What is the SMILES notation for 1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]guanidine?
The canonical SMILES for 1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]guanidine is CCN/C(=N\Cc1ccc(OC)nc1)NC1CCN(c2ccc(Br)cc2)C1.
What is the InChIKey of 1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]guanidine?
The InChIKey is VDBILYOTGBUWSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26BrN5O/c1-3-22-20(24-13-15-4-9-19(27-2)23-12-15)25-17-10-11-26(14-17)18-7-5-16(21)6-8-18/h4-9,12,17H,3,10-11,13-14H2,1-2H3,(H2,22,24,25).
What are the key properties of 1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]guanidine?
1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]guanidine has a molecular weight of 432.37 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]guanidine is sourced from PubChem (CID 111917821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).