1-ethyl-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-(3-methoxypropyl)guanidine

C21H37N5O2 — CID 110976273

IUPAC1-ethyl-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-(3-methoxypropyl)guanidine
SMILESCCN/C(=N\CCCOC)NCCCN1CCN(c2ccc(OC)cc2)CC1
InChIInChI=1S/C21H37N5O2/c1-4-22-21(24-12-6-18-27-2)23-11-5-13-25-14-16-26(17-15-25)19-7-9-20(28-3)10-8-19/h7-10H,4-6,11-18H2,1-3H3,(H2,22,23,24)
InChIKeyVFOMISQAVDWVIR-UHFFFAOYSA-N
MW391.56 g/mol
LogP1.80
Rot. Bonds11

About 1-ethyl-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-(3-methoxypropyl)guanidine

1-ethyl-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-(3-methoxypropyl)guanidine (PubChem CID 110976273) has the molecular formula C21H37N5O2 and a molecular weight of 391.56 g/mol. Its IUPAC name is 1-ethyl-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-(3-methoxypropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-(3-methoxypropyl)guanidine
PubChem CID110976273
Molecular FormulaC21H37N5O2
Molecular Weight391.56 g/mol
Exact Mass391.29
IUPAC Name1-ethyl-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-(3-methoxypropyl)guanidine
SMILESCCN/C(=N\CCCOC)NCCCN1CCN(c2ccc(OC)cc2)CC1
InChIInChI=1S/C21H37N5O2/c1-4-22-21(24-12-6-18-27-2)23-11-5-13-25-14-16-26(17-15-25)19-7-9-20(28-3)10-8-19/h7-10H,4-6,11-18H2,1-3H3,(H2,22,23,24)
InChIKeyVFOMISQAVDWVIR-UHFFFAOYSA-N
XLogP1.80
TPSA61.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.56
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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-ethoxypropyl)-1-ethyl-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]guanidine;hydroiodide
CID 111222648
1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110976271
1-ethyl-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 111179920
1-ethyl-2-[3-(2-methoxyethoxy)propyl]-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111406620
1-ethyl-2-[3-(4-methoxyphenoxy)propyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110971534
1-ethyl-3-(2-methoxyethyl)-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 110940489
1-ethyl-2-[3-[(4-methoxyphenyl)methoxy]propyl]-3-(3-morpholin-4-ylpropyl)guanidine
CID 110972715
1-butyl-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-methylguanidine
CID 111151872
1-ethyl-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111021952
1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]guanidine;hydroiodide
CID 111189677
2-(3-ethoxypropyl)-1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]guanidine;hydroiodide
CID 111035096
1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine
CID 110972329

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-(3-methoxypropyl)guanidine?
The IUPAC name of 1-ethyl-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-(3-methoxypropyl)guanidine (CID 110976273) is 1-ethyl-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-(3-methoxypropyl)guanidine.
What is the SMILES notation for 1-ethyl-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-(3-methoxypropyl)guanidine?
The canonical SMILES for 1-ethyl-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-(3-methoxypropyl)guanidine is CCN/C(=N\CCCOC)NCCCN1CCN(c2ccc(OC)cc2)CC1.
What is the InChIKey of 1-ethyl-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-(3-methoxypropyl)guanidine?
The InChIKey is VFOMISQAVDWVIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5O2/c1-4-22-21(24-12-6-18-27-2)23-11-5-13-25-14-16-26(17-15-25)19-7-9-20(28-3)10-8-19/h7-10H,4-6,11-18H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-ethyl-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-(3-methoxypropyl)guanidine?
1-ethyl-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-(3-methoxypropyl)guanidine has a molecular weight of 391.56 g/mol, XLogP of 1.80, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-(3-methoxypropyl)guanidine is sourced from PubChem (CID 110976273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).