2-[(3,4-dimethoxyphenyl)methyl]-1-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine

C17H25N5O2 — CID 111042637

IUPAC2-[(3,4-dimethoxyphenyl)methyl]-1-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine
SMILESCOc1ccc(C/N=C(\N)NCCCc2cn[nH]c2C)cc1OC
InChIInChI=1S/C17H25N5O2/c1-12-14(11-21-22-12)5-4-8-19-17(18)20-10-13-6-7-15(23-2)16(9-13)24-3/h6-7,9,11H,4-5,8,10H2,1-3H3,(H,21,22)(H3,18,19,20)
InChIKeyRVEHEUUZTWDHCQ-UHFFFAOYSA-N
MW331.42 g/mol
LogP1.77
Rot. Bonds8

About 2-[(3,4-dimethoxyphenyl)methyl]-1-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine

2-[(3,4-dimethoxyphenyl)methyl]-1-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine (PubChem CID 111042637) has the molecular formula C17H25N5O2 and a molecular weight of 331.42 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methyl]-1-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)methyl]-1-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine
PubChem CID111042637
Molecular FormulaC17H25N5O2
Molecular Weight331.42 g/mol
Exact Mass331.20
IUPAC Name2-[(3,4-dimethoxyphenyl)methyl]-1-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine
SMILESCOc1ccc(C/N=C(\N)NCCCc2cn[nH]c2C)cc1OC
InChIInChI=1S/C17H25N5O2/c1-12-14(11-21-22-12)5-4-8-19-17(18)20-10-13-6-7-15(23-2)16(9-13)24-3/h6-7,9,11H,4-5,8,10H2,1-3H3,(H,21,22)(H3,18,19,20)
InChIKeyRVEHEUUZTWDHCQ-UHFFFAOYSA-N
XLogP1.77
TPSA97.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

2-[(3,4-dimethoxyphenyl)methyl]-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]guanidine
CID 111812363
2-[(3,4-dimethoxyphenyl)methyl]-1-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111098520
2-[(3,4-dimethoxyphenyl)methyl]-1-[4-(4-methoxyphenyl)butyl]guanidine
CID 111975475
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine
CID 111249309
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(4-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111025556
2-[(3,4-dimethoxyphenyl)methyl]-1-[3-(ethylsulfonylamino)propyl]guanidine
CID 111093519
2-[(3,4-dimethoxyphenyl)methyl]-1-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine
CID 111076263
2-[(3,4-dimethoxyphenyl)methyl]-1-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine
CID 111098831
1-butyl-2-[(4-methoxy-3-methylphenyl)methyl]guanidine;hydroiodide
CID 111095699
2-[(3,4-dimethoxyphenyl)methyl]-1-[3-(4-methylphenoxy)propyl]guanidine;hydroiodide
CID 111088338
2-(cyclobutylmethyl)-1-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine
CID 111042629
N-[2-[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111030900

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine (CID 111042637) is 2-[(3,4-dimethoxyphenyl)methyl]-1-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methyl]-1-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methyl]-1-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine is COc1ccc(C/N=C(\N)NCCCc2cn[nH]c2C)cc1OC.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methyl]-1-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine?
The InChIKey is RVEHEUUZTWDHCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O2/c1-12-14(11-21-22-12)5-4-8-19-17(18)20-10-13-6-7-15(23-2)16(9-13)24-3/h6-7,9,11H,4-5,8,10H2,1-3H3,(H,21,22)(H3,18,19,20).
What are the key properties of 2-[(3,4-dimethoxyphenyl)methyl]-1-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine?
2-[(3,4-dimethoxyphenyl)methyl]-1-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine has a molecular weight of 331.42 g/mol, XLogP of 1.77, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)methyl]-1-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine is sourced from PubChem (CID 111042637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).