1-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine

C22H28ClN7 — CID 111013647

IUPAC1-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1nnc2ccccn12)NCC(c1cccc(Cl)c1)N1CCCC1
InChIInChI=1S/C22H28ClN7/c1-2-24-22(26-16-21-28-27-20-10-3-4-13-30(20)21)25-15-19(29-11-5-6-12-29)17-8-7-9-18(23)14-17/h3-4,7-10,13-14,19H,2,5-6,11-12,15-16H2,1H3,(H2,24,25,26)
InChIKeyRAUCHOGTXIWTMW-UHFFFAOYSA-N
MW425.97 g/mol
LogP3.27
Rot. Bonds7

About 1-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine

1-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine (PubChem CID 111013647) has the molecular formula C22H28ClN7 and a molecular weight of 425.97 g/mol. Its IUPAC name is 1-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine.

Molecular Properties

Compound Name1-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
PubChem CID111013647
Molecular FormulaC22H28ClN7
Molecular Weight425.97 g/mol
Exact Mass425.21
IUPAC Name1-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1nnc2ccccn12)NCC(c1cccc(Cl)c1)N1CCCC1
InChIInChI=1S/C22H28ClN7/c1-2-24-22(26-16-21-28-27-20-10-3-4-13-30(20)21)25-15-19(29-11-5-6-12-29)17-8-7-9-18(23)14-17/h3-4,7-10,13-14,19H,2,5-6,11-12,15-16H2,1H3,(H2,24,25,26)
InChIKeyRAUCHOGTXIWTMW-UHFFFAOYSA-N
XLogP3.27
TPSA69.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.97
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[2-(3-chlorophenyl)-2-methoxyethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111499932
1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111015674
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111640228
1-[2-(dimethylamino)-2-phenylethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111014977
N-tert-butyl-2-[[[[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]-(ethylamino)methylidene]amino]acetamide
CID 111383632
1-ethyl-3-(2-methoxy-2-phenylethyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111013203
1-[2-(azepan-1-yl)ethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111013751
1-ethyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111015771
2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111014915
1-[2-(2-chlorophenyl)-2-methylpropyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111015879
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide
CID 111761862
2-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-1-ethyl-3-prop-2-ynylguanidine
CID 111848869

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine?
The IUPAC name of 1-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine (CID 111013647) is 1-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine.
What is the SMILES notation for 1-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine?
The canonical SMILES for 1-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine is CCN/C(=N\Cc1nnc2ccccn12)NCC(c1cccc(Cl)c1)N1CCCC1.
What is the InChIKey of 1-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine?
The InChIKey is RAUCHOGTXIWTMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN7/c1-2-24-22(26-16-21-28-27-20-10-3-4-13-30(20)21)25-15-19(29-11-5-6-12-29)17-8-7-9-18(23)14-17/h3-4,7-10,13-14,19H,2,5-6,11-12,15-16H2,1H3,(H2,24,25,26).
What are the key properties of 1-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine?
1-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine has a molecular weight of 425.97 g/mol, XLogP of 3.27, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine is sourced from PubChem (CID 111013647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).