1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine

C24H31N5O2 — CID 110925785

IUPAC1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine
SMILESCCOCCCN/C(=N\Cc1ccc(OC)cc1)NCc1ccc(-n2cccn2)cc1
InChIInChI=1S/C24H31N5O2/c1-3-31-17-5-14-25-24(27-19-21-8-12-23(30-2)13-9-21)26-18-20-6-10-22(11-7-20)29-16-4-15-28-29/h4,6-13,15-16H,3,5,14,17-19H2,1-2H3,(H2,25,26,27)
InChIKeyDPBWTMRWUTVZSO-UHFFFAOYSA-N
MW421.55 g/mol
LogP3.54
Rot. Bonds11

About 1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine

1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine (PubChem CID 110925785) has the molecular formula C24H31N5O2 and a molecular weight of 421.55 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine
PubChem CID110925785
Molecular FormulaC24H31N5O2
Molecular Weight421.55 g/mol
Exact Mass421.25
IUPAC Name1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine
SMILESCCOCCCN/C(=N\Cc1ccc(OC)cc1)NCc1ccc(-n2cccn2)cc1
InChIInChI=1S/C24H31N5O2/c1-3-31-17-5-14-25-24(27-19-21-8-12-23(30-2)13-9-21)26-18-20-6-10-22(11-7-20)29-16-4-15-28-29/h4,6-13,15-16H,3,5,14,17-19H2,1-2H3,(H2,25,26,27)
InChIKeyDPBWTMRWUTVZSO-UHFFFAOYSA-N
XLogP3.54
TPSA72.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.55
LogP ≤ 53.54
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-ethoxypropyl)-3-ethyl-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111224008
1-(3-ethoxypropyl)-3-[(4-fluorophenyl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine
CID 110924918
1-(3-ethoxypropyl)-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 110925772
1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[(3-methyl-1-phenylpyrazol-4-yl)methyl]guanidine
CID 110026752
1-(3-ethoxypropyl)-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine
CID 110928223
2-[(1-benzylpyrazol-4-yl)methyl]-1-(3-ethoxypropyl)-3-[(4-methoxyphenyl)methyl]guanidine
CID 110925622
1-(2-ethoxyethyl)-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine
CID 111894589
4-[[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 110926811
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111693541
1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[(6-methoxy-2-pyridinyl)methyl]guanidine;hydroiodide
CID 110926170
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
CID 111864658
2-benzyl-1-ethyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine
CID 110953152

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine?
The IUPAC name of 1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine (CID 110925785) is 1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine.
What is the SMILES notation for 1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine?
The canonical SMILES for 1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine is CCOCCCN/C(=N\Cc1ccc(OC)cc1)NCc1ccc(-n2cccn2)cc1.
What is the InChIKey of 1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine?
The InChIKey is DPBWTMRWUTVZSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O2/c1-3-31-17-5-14-25-24(27-19-21-8-12-23(30-2)13-9-21)26-18-20-6-10-22(11-7-20)29-16-4-15-28-29/h4,6-13,15-16H,3,5,14,17-19H2,1-2H3,(H2,25,26,27).
What are the key properties of 1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine?
1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine has a molecular weight of 421.55 g/mol, XLogP of 3.54, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine is sourced from PubChem (CID 110925785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).