2-[[3-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butoxy]phenyl]methyl]guanidine

C23H33N5O2 — CID 91045030

IUPAC2-[[3-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butoxy]phenyl]methyl]guanidine
SMILESCOc1cccc(N2CCN(CCCCOc3cccc(CN=C(N)N)c3)CC2)c1
InChIInChI=1S/C23H33N5O2/c1-29-21-8-5-7-20(17-21)28-13-11-27(12-14-28)10-2-3-15-30-22-9-4-6-19(16-22)18-26-23(24)25/h4-9,16-17H,2-3,10-15,18H2,1H3,(H4,24,25,26)
InChIKeyQLUAGQNCFABBCW-UHFFFAOYSA-N
MW411.55 g/mol
LogP2.45
Rot. Bonds10

About 2-[[3-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butoxy]phenyl]methyl]guanidine

2-[[3-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butoxy]phenyl]methyl]guanidine (PubChem CID 91045030) has the molecular formula C23H33N5O2 and a molecular weight of 411.55 g/mol. Its IUPAC name is 2-[[3-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butoxy]phenyl]methyl]guanidine.

Molecular Properties

Compound Name2-[[3-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butoxy]phenyl]methyl]guanidine
PubChem CID91045030
Molecular FormulaC23H33N5O2
Molecular Weight411.55 g/mol
Exact Mass411.26
IUPAC Name2-[[3-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butoxy]phenyl]methyl]guanidine
SMILESCOc1cccc(N2CCN(CCCCOc3cccc(CN=C(N)N)c3)CC2)c1
InChIInChI=1S/C23H33N5O2/c1-29-21-8-5-7-20(17-21)28-13-11-27(12-14-28)10-2-3-15-30-22-9-4-6-19(16-22)18-26-23(24)25/h4-9,16-17H,2-3,10-15,18H2,1H3,(H4,24,25,26)
InChIKeyQLUAGQNCFABBCW-UHFFFAOYSA-N
XLogP2.45
TPSA89.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 52.45
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-(3-methoxyphenoxy)propyl]-4-phenylpiperazine
CID 3050368
3-[4-(3-methoxyphenyl)piperazin-1-yl]propyl furan-2-carboxylate
CID 15572537
1-(6-chlorohexyl)-4-(3-methoxyphenyl)piperazine
CID 62229677
1-(3-methoxyphenyl)-4-[(3-methoxyphenyl)methyl]piperazine
CID 22199424
2-[2-[4-(3-methoxyphenyl)piperazin-1-yl]ethoxy]ethanamine
CID 79479255
bis(2-[(3-methoxyphenyl)methyl]guanidine);sulfuric acid
CID 43810780
1-(2-chloroethyl)-4-(3-methoxyphenyl)piperazine;dihydrochloride
CID 11427409
[3-[4-(4-phenylpiperazin-1-yl)butoxy]phenyl]thiourea
CID 25125678
2-(3-methoxyphenyl)-N-[3-(4-phenylpiperazin-1-yl)propyl]acetamide
CID 38448767
[3-[5-(4-phenylpiperazin-1-yl)pentoxy]phenyl]thiourea
CID 25126004
1-[6-(3-methoxyphenoxy)hexyl]piperidine
CID 2232457
1-(3-methoxyphenyl)-2-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine
CID 111062285

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butoxy]phenyl]methyl]guanidine?
The IUPAC name of 2-[[3-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butoxy]phenyl]methyl]guanidine (CID 91045030) is 2-[[3-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butoxy]phenyl]methyl]guanidine.
What is the SMILES notation for 2-[[3-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butoxy]phenyl]methyl]guanidine?
The canonical SMILES for 2-[[3-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butoxy]phenyl]methyl]guanidine is COc1cccc(N2CCN(CCCCOc3cccc(CN=C(N)N)c3)CC2)c1.
What is the InChIKey of 2-[[3-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butoxy]phenyl]methyl]guanidine?
The InChIKey is QLUAGQNCFABBCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O2/c1-29-21-8-5-7-20(17-21)28-13-11-27(12-14-28)10-2-3-15-30-22-9-4-6-19(16-22)18-26-23(24)25/h4-9,16-17H,2-3,10-15,18H2,1H3,(H4,24,25,26).
What are the key properties of 2-[[3-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butoxy]phenyl]methyl]guanidine?
2-[[3-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butoxy]phenyl]methyl]guanidine has a molecular weight of 411.55 g/mol, XLogP of 2.45, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butoxy]phenyl]methyl]guanidine is sourced from PubChem (CID 91045030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).