2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(4-methoxyphenoxy)ethyl]guanidine

C22H35N7O2 — CID 111843288

IUPAC2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(4-methoxyphenoxy)ethyl]guanidine
SMILESCCN1CCCC1CN/C(=N\Cc1nnc(C)n1C)NCCOc1ccc(OC)cc1
InChIInChI=1S/C22H35N7O2/c1-5-29-13-6-7-18(29)15-24-22(25-16-21-27-26-17(2)28(21)3)23-12-14-31-20-10-8-19(30-4)9-11-20/h8-11,18H,5-7,12-16H2,1-4H3,(H2,23,24,25)
InChIKeyWJECQUNIXXQLBK-UHFFFAOYSA-N
MW429.57 g/mol
LogP1.73
Rot. Bonds10

About 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(4-methoxyphenoxy)ethyl]guanidine

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(4-methoxyphenoxy)ethyl]guanidine (PubChem CID 111843288) has the molecular formula C22H35N7O2 and a molecular weight of 429.57 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(4-methoxyphenoxy)ethyl]guanidine.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(4-methoxyphenoxy)ethyl]guanidine
PubChem CID111843288
Molecular FormulaC22H35N7O2
Molecular Weight429.57 g/mol
Exact Mass429.29
IUPAC Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(4-methoxyphenoxy)ethyl]guanidine
SMILESCCN1CCCC1CN/C(=N\Cc1nnc(C)n1C)NCCOc1ccc(OC)cc1
InChIInChI=1S/C22H35N7O2/c1-5-29-13-6-7-18(29)15-24-22(25-16-21-27-26-17(2)28(21)3)23-12-14-31-20-10-8-19(30-4)9-11-20/h8-11,18H,5-7,12-16H2,1-4H3,(H2,23,24,25)
InChIKeyWJECQUNIXXQLBK-UHFFFAOYSA-N
XLogP1.73
TPSA88.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.57
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111841026
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine
CID 111541592
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111541591
1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(4-methoxyphenoxy)ethyl]guanidine
CID 111260535
N-tert-butyl-2-[[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]acetamide
CID 111843146
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(N-ethyl-3-methylanilino)ethyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111841821
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111494181
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111983417
2-[(2-chlorophenyl)methyl]-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111841364
2-[(3-chlorophenyl)methyl]-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111841372
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide
CID 111841581
1-ethyl-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-3-[2-(4-methoxyphenoxy)ethyl]guanidine
CID 111410321

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(4-methoxyphenoxy)ethyl]guanidine?
The IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(4-methoxyphenoxy)ethyl]guanidine (CID 111843288) is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(4-methoxyphenoxy)ethyl]guanidine.
What is the SMILES notation for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(4-methoxyphenoxy)ethyl]guanidine?
The canonical SMILES for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(4-methoxyphenoxy)ethyl]guanidine is CCN1CCCC1CN/C(=N\Cc1nnc(C)n1C)NCCOc1ccc(OC)cc1.
What is the InChIKey of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(4-methoxyphenoxy)ethyl]guanidine?
The InChIKey is WJECQUNIXXQLBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N7O2/c1-5-29-13-6-7-18(29)15-24-22(25-16-21-27-26-17(2)28(21)3)23-12-14-31-20-10-8-19(30-4)9-11-20/h8-11,18H,5-7,12-16H2,1-4H3,(H2,23,24,25).
What are the key properties of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(4-methoxyphenoxy)ethyl]guanidine?
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(4-methoxyphenoxy)ethyl]guanidine has a molecular weight of 429.57 g/mol, XLogP of 1.73, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(4-methoxyphenoxy)ethyl]guanidine is sourced from PubChem (CID 111843288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).