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

C24H31N5O2 — CID 111241657

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine
SMILESC/N=C(\NCCc1cnn(-c2ccccc2)c1)N(C)CCc1ccc(OC)c(OC)c1
InChIInChI=1S/C24H31N5O2/c1-25-24(28(2)15-13-19-10-11-22(30-3)23(16-19)31-4)26-14-12-20-17-27-29(18-20)21-8-6-5-7-9-21/h5-11,16-18H,12-15H2,1-4H3,(H,25,26)
InChIKeyLZUWZSCOSVRLIM-UHFFFAOYSA-N
MW421.55 g/mol
LogP3.18
Rot. Bonds9

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

1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine (PubChem CID 111241657) has the molecular formula C24H31N5O2 and a molecular weight of 421.55 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine
PubChem CID111241657
Molecular FormulaC24H31N5O2
Molecular Weight421.55 g/mol
Exact Mass421.25
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine
SMILESC/N=C(\NCCc1cnn(-c2ccccc2)c1)N(C)CCc1ccc(OC)c(OC)c1
InChIInChI=1S/C24H31N5O2/c1-25-24(28(2)15-13-19-10-11-22(30-3)23(16-19)31-4)26-14-12-20-17-27-29(18-20)21-8-6-5-7-9-21/h5-11,16-18H,12-15H2,1-4H3,(H,25,26)
InChIKeyLZUWZSCOSVRLIM-UHFFFAOYSA-N
XLogP3.18
TPSA63.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.55
LogP ≤ 53.18
H-Bond Donors ≤ 51
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-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111588686
1,2-dimethyl-1-pent-4-enyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine
CID 109497726
1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-propylguanidine;hydroiodide
CID 111241340
1-butyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethylguanidine
CID 111160290
1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-pentylguanidine
CID 111241177
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-ethoxyethyl)-1,2-dimethylguanidine
CID 111241269
3-(3,4-dimethoxyphenyl)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]propanamide
CID 8950697
3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111282324
1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111241661
3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 111241814
1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111241498
1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111241476

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine (CID 111241657) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine is C/N=C(\NCCc1cnn(-c2ccccc2)c1)N(C)CCc1ccc(OC)c(OC)c1.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine?
The InChIKey is LZUWZSCOSVRLIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O2/c1-25-24(28(2)15-13-19-10-11-22(30-3)23(16-19)31-4)26-14-12-20-17-27-29(18-20)21-8-6-5-7-9-21/h5-11,16-18H,12-15H2,1-4H3,(H,25,26).
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine?
1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine has a molecular weight of 421.55 g/mol, XLogP of 3.18, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine is sourced from PubChem (CID 111241657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).