1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-[1-(1-phenylethyl)pyrrolidin-3-yl]guanidine

C19H29N7 — CID 119149907

IUPAC1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-[1-(1-phenylethyl)pyrrolidin-3-yl]guanidine
SMILESC/N=C(\NCc1nnc(C)n1C)NC1CCN(C(C)c2ccccc2)C1
InChIInChI=1S/C19H29N7/c1-14(16-8-6-5-7-9-16)26-11-10-17(13-26)22-19(20-3)21-12-18-24-23-15(2)25(18)4/h5-9,14,17H,10-13H2,1-4H3,(H2,20,21,22)
InChIKeyYBHWLNOYPACOGN-UHFFFAOYSA-N
MW355.49 g/mol
LogP1.62
Rot. Bonds5

About 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-[1-(1-phenylethyl)pyrrolidin-3-yl]guanidine

1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-[1-(1-phenylethyl)pyrrolidin-3-yl]guanidine (PubChem CID 119149907) has the molecular formula C19H29N7 and a molecular weight of 355.49 g/mol. Its IUPAC name is 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-[1-(1-phenylethyl)pyrrolidin-3-yl]guanidine.

Molecular Properties

Compound Name1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-[1-(1-phenylethyl)pyrrolidin-3-yl]guanidine
PubChem CID119149907
Molecular FormulaC19H29N7
Molecular Weight355.49 g/mol
Exact Mass355.25
IUPAC Name1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-[1-(1-phenylethyl)pyrrolidin-3-yl]guanidine
SMILESC/N=C(\NCc1nnc(C)n1C)NC1CCN(C(C)c2ccccc2)C1
InChIInChI=1S/C19H29N7/c1-14(16-8-6-5-7-9-16)26-11-10-17(13-26)22-19(20-3)21-12-18-24-23-15(2)25(18)4/h5-9,14,17H,10-13H2,1-4H3,(H2,20,21,22)
InChIKeyYBHWLNOYPACOGN-UHFFFAOYSA-N
XLogP1.62
TPSA70.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.49
LogP ≤ 51.62
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

2-methyl-1-[(1-methylimidazol-2-yl)methyl]-3-[1-(1-phenylethyl)pyrrolidin-3-yl]guanidine
CID 119149893
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111908950
2-methyl-1-[(1-methylpyrrol-2-yl)methyl]-3-[1-(1-phenylethyl)pyrrolidin-3-yl]guanidine
CID 119155051
2-methyl-1-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-[1-(1-phenylethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 119149886
1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-[1-(1-phenylethyl)piperidin-4-yl]guanidine;hydroiodide
CID 109405694
1-cyclopropyl-3-[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]thiourea
CID 98760713
2-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111910568
2-methyl-N-[(3S)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]propanamide
CID 94197653
2-methyl-N-[1-(1-phenylethyl)pyrrolidin-3-yl]propanamide
CID 47070507
N-[(3S)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]propanamide
CID 98726634
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-[(1-phenylcyclopentyl)methyl]guanidine
CID 111852434
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135550

Frequently Asked Questions

What is the IUPAC name of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-[1-(1-phenylethyl)pyrrolidin-3-yl]guanidine?
The IUPAC name of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-[1-(1-phenylethyl)pyrrolidin-3-yl]guanidine (CID 119149907) is 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-[1-(1-phenylethyl)pyrrolidin-3-yl]guanidine.
What is the SMILES notation for 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-[1-(1-phenylethyl)pyrrolidin-3-yl]guanidine?
The canonical SMILES for 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-[1-(1-phenylethyl)pyrrolidin-3-yl]guanidine is C/N=C(\NCc1nnc(C)n1C)NC1CCN(C(C)c2ccccc2)C1.
What is the InChIKey of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-[1-(1-phenylethyl)pyrrolidin-3-yl]guanidine?
The InChIKey is YBHWLNOYPACOGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N7/c1-14(16-8-6-5-7-9-16)26-11-10-17(13-26)22-19(20-3)21-12-18-24-23-15(2)25(18)4/h5-9,14,17H,10-13H2,1-4H3,(H2,20,21,22).
What are the key properties of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-[1-(1-phenylethyl)pyrrolidin-3-yl]guanidine?
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-[1-(1-phenylethyl)pyrrolidin-3-yl]guanidine has a molecular weight of 355.49 g/mol, XLogP of 1.62, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-[1-(1-phenylethyl)pyrrolidin-3-yl]guanidine is sourced from PubChem (CID 119149907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).