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

C20H31N7O — CID 111261487

IUPAC1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine
SMILESCCN/C(=N\Cc1nc(-c2ccc(OC)cc2)n[nH]1)NCC1CCCN1CC
InChIInChI=1S/C20H31N7O/c1-4-21-20(22-13-16-7-6-12-27(16)5-2)23-14-18-24-19(26-25-18)15-8-10-17(28-3)11-9-15/h8-11,16H,4-7,12-14H2,1-3H3,(H2,21,22,23)(H,24,25,26)
InChIKeyQMBSPTFWQMGBJS-UHFFFAOYSA-N
MW385.52 g/mol
LogP2.02
Rot. Bonds8

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

1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine (PubChem CID 111261487) has the molecular formula C20H31N7O and a molecular weight of 385.52 g/mol. Its IUPAC name is 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine
PubChem CID111261487
Molecular FormulaC20H31N7O
Molecular Weight385.52 g/mol
Exact Mass385.26
IUPAC Name1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine
SMILESCCN/C(=N\Cc1nc(-c2ccc(OC)cc2)n[nH]1)NCC1CCCN1CC
InChIInChI=1S/C20H31N7O/c1-4-21-20(22-13-16-7-6-12-27(16)5-2)23-14-18-24-19(26-25-18)15-8-10-17(28-3)11-9-15/h8-11,16H,4-7,12-14H2,1-3H3,(H2,21,22,23)(H,24,25,26)
InChIKeyQMBSPTFWQMGBJS-UHFFFAOYSA-N
XLogP2.02
TPSA90.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.52
LogP ≤ 52.02
H-Bond Donors ≤ 53
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-ethyl-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111371639
1-cyclopropyl-3-ethyl-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine;hydroiodide
CID 110989220
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine
CID 111263049
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111263048
1-ethyl-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-(3-methoxypropyl)guanidine
CID 110976243
N-ethyl-N'-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-methylpiperidine-1-carboximidamide
CID 111210799
1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine;hydroiodide
CID 111170964
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine
CID 111024399
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111260366
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111261165
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(6-methyl-2-pyridinyl)methyl]guanidine
CID 111262315
2-benzyl-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 110953737

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine (CID 111261487) is 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine is CCN/C(=N\Cc1nc(-c2ccc(OC)cc2)n[nH]1)NCC1CCCN1CC.
What is the InChIKey of 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine?
The InChIKey is QMBSPTFWQMGBJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N7O/c1-4-21-20(22-13-16-7-6-12-27(16)5-2)23-14-18-24-19(26-25-18)15-8-10-17(28-3)11-9-15/h8-11,16H,4-7,12-14H2,1-3H3,(H2,21,22,23)(H,24,25,26).
What are the key properties of 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine?
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine has a molecular weight of 385.52 g/mol, XLogP of 2.02, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine is sourced from PubChem (CID 111261487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).