1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3-methyl-1-phenylpyrazol-4-yl)methyl]guanidine

C22H27N5O2 — CID 110027051

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3-methyl-1-phenylpyrazol-4-yl)methyl]guanidine
SMILESCOc1ccc(CCN/C(N)=N/Cc2cn(-c3ccccc3)nc2C)cc1OC
InChIInChI=1S/C22H27N5O2/c1-16-18(15-27(26-16)19-7-5-4-6-8-19)14-25-22(23)24-12-11-17-9-10-20(28-2)21(13-17)29-3/h4-10,13,15H,11-12,14H2,1-3H3,(H3,23,24,25)
InChIKeyVDCJHNVJLSBLTD-UHFFFAOYSA-N
MW393.49 g/mol
LogP2.84
Rot. Bonds8

About 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3-methyl-1-phenylpyrazol-4-yl)methyl]guanidine

1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3-methyl-1-phenylpyrazol-4-yl)methyl]guanidine (PubChem CID 110027051) has the molecular formula C22H27N5O2 and a molecular weight of 393.49 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3-methyl-1-phenylpyrazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3-methyl-1-phenylpyrazol-4-yl)methyl]guanidine
PubChem CID110027051
Molecular FormulaC22H27N5O2
Molecular Weight393.49 g/mol
Exact Mass393.22
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3-methyl-1-phenylpyrazol-4-yl)methyl]guanidine
SMILESCOc1ccc(CCN/C(N)=N/Cc2cn(-c3ccccc3)nc2C)cc1OC
InChIInChI=1S/C22H27N5O2/c1-16-18(15-27(26-16)19-7-5-4-6-8-19)14-25-22(23)24-12-11-17-9-10-20(28-2)21(13-17)29-3/h4-10,13,15H,11-12,14H2,1-3H3,(H3,23,24,25)
InChIKeyVDCJHNVJLSBLTD-UHFFFAOYSA-N
XLogP2.84
TPSA86.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 52.84
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-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine
CID 111200560
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111053926
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-[(dimethylamino)methyl]phenyl]methyl]guanidine
CID 111034463
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111038122
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-ethoxyphenyl)methyl]guanidine;hydroiodide
CID 111044283
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-hydroxy-3,5-dimethylphenyl)methyl]guanidine
CID 111067916
1-cyclopropyl-2-[(3-methyl-1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 110026737
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111042024
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-ethylguanidine;hydroiodide
CID 111213226
2-[(4-chlorophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111022763
2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111066052
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 42493426

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3-methyl-1-phenylpyrazol-4-yl)methyl]guanidine?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3-methyl-1-phenylpyrazol-4-yl)methyl]guanidine (CID 110027051) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3-methyl-1-phenylpyrazol-4-yl)methyl]guanidine.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3-methyl-1-phenylpyrazol-4-yl)methyl]guanidine?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3-methyl-1-phenylpyrazol-4-yl)methyl]guanidine is COc1ccc(CCN/C(N)=N/Cc2cn(-c3ccccc3)nc2C)cc1OC.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3-methyl-1-phenylpyrazol-4-yl)methyl]guanidine?
The InChIKey is VDCJHNVJLSBLTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2/c1-16-18(15-27(26-16)19-7-5-4-6-8-19)14-25-22(23)24-12-11-17-9-10-20(28-2)21(13-17)29-3/h4-10,13,15H,11-12,14H2,1-3H3,(H3,23,24,25).
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3-methyl-1-phenylpyrazol-4-yl)methyl]guanidine?
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3-methyl-1-phenylpyrazol-4-yl)methyl]guanidine has a molecular weight of 393.49 g/mol, XLogP of 2.84, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3-methyl-1-phenylpyrazol-4-yl)methyl]guanidine is sourced from PubChem (CID 110027051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).