1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine

C25H35N5O2 — CID 111169985

IUPAC1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine
SMILESCCN/C(=N\CCC(=O)N1CCN(c2ccccc2)CC1)NCCc1ccc(OC)cc1
InChIInChI=1S/C25H35N5O2/c1-3-26-25(27-15-13-21-9-11-23(32-2)12-10-21)28-16-14-24(31)30-19-17-29(18-20-30)22-7-5-4-6-8-22/h4-12H,3,13-20H2,1-2H3,(H2,26,27,28)
InChIKeyJNIQZHOKPHCFHY-UHFFFAOYSA-N
MW437.59 g/mol
LogP2.53
Rot. Bonds9

About 1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine

1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine (PubChem CID 111169985) has the molecular formula C25H35N5O2 and a molecular weight of 437.59 g/mol. Its IUPAC name is 1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine
PubChem CID111169985
Molecular FormulaC25H35N5O2
Molecular Weight437.59 g/mol
Exact Mass437.28
IUPAC Name1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine
SMILESCCN/C(=N\CCC(=O)N1CCN(c2ccccc2)CC1)NCCc1ccc(OC)cc1
InChIInChI=1S/C25H35N5O2/c1-3-26-25(27-15-13-21-9-11-23(32-2)12-10-21)28-16-14-24(31)30-19-17-29(18-20-30)22-7-5-4-6-8-22/h4-12H,3,13-20H2,1-2H3,(H2,26,27,28)
InChIKeyJNIQZHOKPHCFHY-UHFFFAOYSA-N
XLogP2.53
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.59
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111170644
2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111558994
N-benzyl-3-[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]propanamide;hydroiodide
CID 111169397
1-ethyl-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135562
2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111827994
1-ethyl-2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-3-prop-2-enylguanidine;hydroiodide
CID 136925713
methyl 3-[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]propanoate;hydroiodide
CID 111169755
2-benzyl-1-ethyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 110953399
1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-(2-oxo-2-piperidin-1-ylethyl)guanidine
CID 111169688
3-[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N-propylpropanamide;hydroiodide
CID 111169601
3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxo-N-(2-phenylethyl)propanamide
CID 108947958
1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(2-phenylethylamino)propan-1-one
CID 109024278

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine (CID 111169985) is 1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine is CCN/C(=N\CCC(=O)N1CCN(c2ccccc2)CC1)NCCc1ccc(OC)cc1.
What is the InChIKey of 1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine?
The InChIKey is JNIQZHOKPHCFHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O2/c1-3-26-25(27-15-13-21-9-11-23(32-2)12-10-21)28-16-14-24(31)30-19-17-29(18-20-30)22-7-5-4-6-8-22/h4-12H,3,13-20H2,1-2H3,(H2,26,27,28).
What are the key properties of 1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine?
1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine has a molecular weight of 437.59 g/mol, XLogP of 2.53, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine is sourced from PubChem (CID 111169985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).