1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine

C21H33N5O — CID 109404455

IUPAC1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine
SMILESCCc1nn(C)c(CC)c1CN/C(=N\C)NCC(C)Oc1ccccc1C
InChIInChI=1S/C21H33N5O/c1-7-18-17(19(8-2)26(6)25-18)14-24-21(22-5)23-13-16(4)27-20-12-10-9-11-15(20)3/h9-12,16H,7-8,13-14H2,1-6H3,(H2,22,23,24)
InChIKeyJBHJZGXDROXMFS-UHFFFAOYSA-N
MW371.53 g/mol
LogP2.99
Rot. Bonds8

About 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine

1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine (PubChem CID 109404455) has the molecular formula C21H33N5O and a molecular weight of 371.53 g/mol. Its IUPAC name is 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine.

Molecular Properties

Compound Name1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine
PubChem CID109404455
Molecular FormulaC21H33N5O
Molecular Weight371.53 g/mol
Exact Mass371.27
IUPAC Name1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine
SMILESCCc1nn(C)c(CC)c1CN/C(=N\C)NCC(C)Oc1ccccc1C
InChIInChI=1S/C21H33N5O/c1-7-18-17(19(8-2)26(6)25-18)14-24-21(22-5)23-13-16(4)27-20-12-10-9-11-15(20)3/h9-12,16H,7-8,13-14H2,1-6H3,(H2,22,23,24)
InChIKeyJBHJZGXDROXMFS-UHFFFAOYSA-N
XLogP2.99
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.53
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide
CID 109404444
1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine
CID 109404403
1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 109402720
1-[2-(diethylamino)-2-phenylethyl]-3-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methylguanidine;hydroiodide
CID 109401020
1-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide
CID 111686415
1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 109401155
2-methyl-1-[2-(2-methylphenoxy)propyl]-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111686230
1-butyl-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine
CID 111502965
1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine
CID 109406984
1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 109401154
1-[(2-chlorophenyl)methyl]-3-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methylguanidine;hydroiodide
CID 109401386
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide
CID 111503100

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine?
The IUPAC name of 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine (CID 109404455) is 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine.
What is the SMILES notation for 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine?
The canonical SMILES for 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine is CCc1nn(C)c(CC)c1CN/C(=N\C)NCC(C)Oc1ccccc1C.
What is the InChIKey of 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine?
The InChIKey is JBHJZGXDROXMFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O/c1-7-18-17(19(8-2)26(6)25-18)14-24-21(22-5)23-13-16(4)27-20-12-10-9-11-15(20)3/h9-12,16H,7-8,13-14H2,1-6H3,(H2,22,23,24).
What are the key properties of 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine?
1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine has a molecular weight of 371.53 g/mol, XLogP of 2.99, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine is sourced from PubChem (CID 109404455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).