2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine

C21H33N7O — CID 111313302

IUPAC2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
SMILESCc1nnc(CN/C(=N\Cc2ccccc2)NCC(C)(C)N2CCOCC2)n1C
InChIInChI=1S/C21H33N7O/c1-17-25-26-19(27(17)4)15-23-20(22-14-18-8-6-5-7-9-18)24-16-21(2,3)28-10-12-29-13-11-28/h5-9H,10-16H2,1-4H3,(H2,22,23,24)
InChIKeyIEIDPZQTOCKSPC-UHFFFAOYSA-N
MW399.54 g/mol
LogP1.47
Rot. Bonds7

About 2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine

2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine (PubChem CID 111313302) has the molecular formula C21H33N7O and a molecular weight of 399.54 g/mol. Its IUPAC name is 2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine.

Molecular Properties

Compound Name2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
PubChem CID111313302
Molecular FormulaC21H33N7O
Molecular Weight399.54 g/mol
Exact Mass399.27
IUPAC Name2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
SMILESCc1nnc(CN/C(=N\Cc2ccccc2)NCC(C)(C)N2CCOCC2)n1C
InChIInChI=1S/C21H33N7O/c1-17-25-26-19(27(17)4)15-23-20(22-14-18-8-6-5-7-9-18)24-16-21(2,3)28-10-12-29-13-11-28/h5-9H,10-16H2,1-4H3,(H2,22,23,24)
InChIKeyIEIDPZQTOCKSPC-UHFFFAOYSA-N
XLogP1.47
TPSA79.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine
CID 110953264
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-methoxyethyl)-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111542146
2-benzyl-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111515237
2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111899019
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-methyl-2-morpholin-4-ylpropyl)-3-(3-methylsulfanylpropyl)guanidine;hydroiodide
CID 111841681
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(4-fluorophenyl)methyl]-3-(2-morpholin-4-ylethyl)guanidine
CID 111753599
2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-ethylbutyl)guanidine;hydroiodide
CID 111891578
2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(5-ethylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111957712
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(4-methoxyphenyl)methyl]-3-(2-morpholin-4-ylethyl)guanidine
CID 111768873
2-benzyl-1-[(1-benzylpyrrolidin-2-yl)methyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111583777
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(3-fluorophenyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine
CID 111878109
2-benzyl-1-(4-cyclopentylbutyl)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111609014

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine?
The IUPAC name of 2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine (CID 111313302) is 2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine.
What is the SMILES notation for 2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine?
The canonical SMILES for 2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine is Cc1nnc(CN/C(=N\Cc2ccccc2)NCC(C)(C)N2CCOCC2)n1C.
What is the InChIKey of 2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine?
The InChIKey is IEIDPZQTOCKSPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N7O/c1-17-25-26-19(27(17)4)15-23-20(22-14-18-8-6-5-7-9-18)24-16-21(2,3)28-10-12-29-13-11-28/h5-9H,10-16H2,1-4H3,(H2,22,23,24).
What are the key properties of 2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine?
2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine has a molecular weight of 399.54 g/mol, XLogP of 1.47, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine is sourced from PubChem (CID 111313302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).