1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine

C20H31N5O2 — CID 109401559

IUPAC1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine
SMILESCCc1nn(C)c(CC)c1CN/C(=N\C)NCc1ccc(OC)c(OC)c1
InChIInChI=1S/C20H31N5O2/c1-7-16-15(17(8-2)25(4)24-16)13-23-20(21-3)22-12-14-9-10-18(26-5)19(11-14)27-6/h9-11H,7-8,12-13H2,1-6H3,(H2,21,22,23)
InChIKeyVBNAYXKYRQOAAM-UHFFFAOYSA-N
MW373.50 g/mol
LogP2.43
Rot. Bonds8

About 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine

1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine (PubChem CID 109401559) has the molecular formula C20H31N5O2 and a molecular weight of 373.50 g/mol. Its IUPAC name is 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine
PubChem CID109401559
Molecular FormulaC20H31N5O2
Molecular Weight373.50 g/mol
Exact Mass373.25
IUPAC Name1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine
SMILESCCc1nn(C)c(CC)c1CN/C(=N\C)NCc1ccc(OC)c(OC)c1
InChIInChI=1S/C20H31N5O2/c1-7-16-15(17(8-2)25(4)24-16)13-23-20(21-3)22-12-14-9-10-18(26-5)19(11-14)27-6/h9-11H,7-8,12-13H2,1-6H3,(H2,21,22,23)
InChIKeyVBNAYXKYRQOAAM-UHFFFAOYSA-N
XLogP2.43
TPSA72.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 52.43
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

1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 109402977
1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 109401742
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111782290
1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine
CID 109403328
1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 109401155
1-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111952498
1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 109401154
1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine
CID 111512240
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111200549
1-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-3-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methylguanidine;hydroiodide
CID 109404806
1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-(furan-2-ylmethyl)-2-methylguanidine
CID 109394184
1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 109402597

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine?
The IUPAC name of 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine (CID 109401559) is 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine is CCc1nn(C)c(CC)c1CN/C(=N\C)NCc1ccc(OC)c(OC)c1.
What is the InChIKey of 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine?
The InChIKey is VBNAYXKYRQOAAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O2/c1-7-16-15(17(8-2)25(4)24-16)13-23-20(21-3)22-12-14-9-10-18(26-5)19(11-14)27-6/h9-11H,7-8,12-13H2,1-6H3,(H2,21,22,23).
What are the key properties of 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine?
1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine has a molecular weight of 373.50 g/mol, XLogP of 2.43, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine is sourced from PubChem (CID 109401559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).