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

C22H31N5O — CID 111339361

IUPAC1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccnc(N2CCCC2)c1)NCCc1ccccc1OC
InChIInChI=1S/C22H31N5O/c1-3-23-22(25-13-11-19-8-4-5-9-20(19)28-2)26-17-18-10-12-24-21(16-18)27-14-6-7-15-27/h4-5,8-10,12,16H,3,6-7,11,13-15,17H2,1-2H3,(H2,23,25,26)
InChIKeyAVVBRDKKPZIBIH-UHFFFAOYSA-N
MW381.52 g/mol
LogP2.99
Rot. Bonds8

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

1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine (PubChem CID 111339361) has the molecular formula C22H31N5O and a molecular weight of 381.52 g/mol. Its IUPAC name is 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
PubChem CID111339361
Molecular FormulaC22H31N5O
Molecular Weight381.52 g/mol
Exact Mass381.25
IUPAC Name1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccnc(N2CCCC2)c1)NCCc1ccccc1OC
InChIInChI=1S/C22H31N5O/c1-3-23-22(25-13-11-19-8-4-5-9-20(19)28-2)26-17-18-10-12-24-21(16-18)27-14-6-7-15-27/h4-5,8-10,12,16H,3,6-7,11,13-15,17H2,1-2H3,(H2,23,25,26)
InChIKeyAVVBRDKKPZIBIH-UHFFFAOYSA-N
XLogP2.99
TPSA61.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 52.99
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-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111339679
3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111281794
1-ethyl-3-(2-methoxyethyl)-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
CID 110942566
1-ethyl-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111193075
1-ethyl-3-(2-methoxyethyl)-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 110942557
1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111574727
1-ethyl-3-(2-phenoxyethyl)-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111006575
2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-benzyl-3-ethylguanidine
CID 111546151
2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-(cyclopropylmethyl)-3-ethylguanidine
CID 111999411
1-ethyl-3-(2-piperidin-1-ylethyl)-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111415651
1-[(2-chlorophenyl)methyl]-3-ethyl-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111173915
2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111766514

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine (CID 111339361) is 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine is CCN/C(=N\Cc1ccnc(N2CCCC2)c1)NCCc1ccccc1OC.
What is the InChIKey of 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine?
The InChIKey is AVVBRDKKPZIBIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O/c1-3-23-22(25-13-11-19-8-4-5-9-20(19)28-2)26-17-18-10-12-24-21(16-18)27-14-6-7-15-27/h4-5,8-10,12,16H,3,6-7,11,13-15,17H2,1-2H3,(H2,23,25,26).
What are the key properties of 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine?
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine has a molecular weight of 381.52 g/mol, XLogP of 2.99, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine is sourced from PubChem (CID 111339361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).