1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine

C21H33N5O2 — CID 111406527

IUPAC1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
SMILESC/N=C(\NCCCOCCOC)NCc1c(C)nn(Cc2ccccc2)c1C
InChIInChI=1S/C21H33N5O2/c1-17-20(18(2)26(25-17)16-19-9-6-5-7-10-19)15-24-21(22-3)23-11-8-12-28-14-13-27-4/h5-7,9-10H,8,11-16H2,1-4H3,(H2,22,23,24)
InChIKeyDCCVCGLYIQLDDE-UHFFFAOYSA-N
MW387.53 g/mol
LogP2.27
Rot. Bonds11

About 1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine

1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine (PubChem CID 111406527) has the molecular formula C21H33N5O2 and a molecular weight of 387.53 g/mol. Its IUPAC name is 1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
PubChem CID111406527
Molecular FormulaC21H33N5O2
Molecular Weight387.53 g/mol
Exact Mass387.26
IUPAC Name1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
SMILESC/N=C(\NCCCOCCOC)NCc1c(C)nn(Cc2ccccc2)c1C
InChIInChI=1S/C21H33N5O2/c1-17-20(18(2)26(25-17)16-19-9-6-5-7-10-19)15-24-21(22-3)23-11-8-12-28-14-13-27-4/h5-7,9-10H,8,11-16H2,1-4H3,(H2,22,23,24)
InChIKeyDCCVCGLYIQLDDE-UHFFFAOYSA-N
XLogP2.27
TPSA72.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[3-(2-methoxyethoxy)propyl]-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methylguanidine
CID 111406727
1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111409363
1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide
CID 111410708
1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2,3-dimethylguanidine
CID 110914086
1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-prop-2-ynylguanidine
CID 119149080
1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-tert-butyl-2-methylguanidine;hydroiodide
CID 110966957
1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111522677
1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111260305
2-methyl-1-(4-phenylmethoxybutyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111953308
3-[2-[[N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111670568
1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111893510
1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-butan-2-yl-2-methylguanidine;hydroiodide
CID 110945805

Frequently Asked Questions

What is the IUPAC name of 1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine?
The IUPAC name of 1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine (CID 111406527) is 1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine.
What is the SMILES notation for 1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine?
The canonical SMILES for 1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine is C/N=C(\NCCCOCCOC)NCc1c(C)nn(Cc2ccccc2)c1C.
What is the InChIKey of 1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine?
The InChIKey is DCCVCGLYIQLDDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O2/c1-17-20(18(2)26(25-17)16-19-9-6-5-7-10-19)15-24-21(22-3)23-11-8-12-28-14-13-27-4/h5-7,9-10H,8,11-16H2,1-4H3,(H2,22,23,24).
What are the key properties of 1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine?
1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine has a molecular weight of 387.53 g/mol, XLogP of 2.27, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine is sourced from PubChem (CID 111406527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).