1-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine

C20H30ClN7 — CID 111701503

IUPAC1-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine
SMILESCCc1nncn1CCN/C(=N\C)NCC(c1cccc(Cl)c1)N1CCCC1
InChIInChI=1S/C20H30ClN7/c1-3-19-26-25-15-28(19)12-9-23-20(22-2)24-14-18(27-10-4-5-11-27)16-7-6-8-17(21)13-16/h6-8,13,15,18H,3-5,9-12,14H2,1-2H3,(H2,22,23,24)
InChIKeyXXMQGMMBYWGFIE-UHFFFAOYSA-N
MW403.96 g/mol
LogP2.50
Rot. Bonds8

About 1-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine

1-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine (PubChem CID 111701503) has the molecular formula C20H30ClN7 and a molecular weight of 403.96 g/mol. Its IUPAC name is 1-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine
PubChem CID111701503
Molecular FormulaC20H30ClN7
Molecular Weight403.96 g/mol
Exact Mass403.23
IUPAC Name1-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine
SMILESCCc1nncn1CCN/C(=N\C)NCC(c1cccc(Cl)c1)N1CCCC1
InChIInChI=1S/C20H30ClN7/c1-3-19-26-25-15-28(19)12-9-23-20(22-2)24-14-18(27-10-4-5-11-27)16-7-6-8-17(21)13-16/h6-8,13,15,18H,3-5,9-12,14H2,1-2H3,(H2,22,23,24)
InChIKeyXXMQGMMBYWGFIE-UHFFFAOYSA-N
XLogP2.50
TPSA70.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.96
LogP ≤ 52.50
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-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111701024
1-(3-ethyl-2-pyrrolidin-1-ylpentyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111698369
1-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111415281
1-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
CID 111894728
1-[2-(3-chlorophenoxy)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111699558
1-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111705129
1-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-(cyclopropylmethyl)-2-methylguanidine
CID 111867858
1-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 110978911
2-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide
CID 111699018
1-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111698413
1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine
CID 111701073
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 109462607

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine?
The IUPAC name of 1-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine (CID 111701503) is 1-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine is CCc1nncn1CCN/C(=N\C)NCC(c1cccc(Cl)c1)N1CCCC1.
What is the InChIKey of 1-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine?
The InChIKey is XXMQGMMBYWGFIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30ClN7/c1-3-19-26-25-15-28(19)12-9-23-20(22-2)24-14-18(27-10-4-5-11-27)16-7-6-8-17(21)13-16/h6-8,13,15,18H,3-5,9-12,14H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine?
1-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine has a molecular weight of 403.96 g/mol, XLogP of 2.50, 8 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-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine is sourced from PubChem (CID 111701503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).