1-(2,3-diphenylpropyl)-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine

C27H41N5 — CID 109389332

IUPAC1-(2,3-diphenylpropyl)-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine
SMILESCCN1CCN(CCCCN/C(=N/C)NCC(Cc2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C27H41N5/c1-3-31-18-20-32(21-19-31)17-11-10-16-29-27(28-2)30-23-26(25-14-8-5-9-15-25)22-24-12-6-4-7-13-24/h4-9,12-15,26H,3,10-11,16-23H2,1-2H3,(H2,28,29,30)
InChIKeyMAPQCPCBQYDFDE-UHFFFAOYSA-N
MW435.66 g/mol
LogP3.60
Rot. Bonds11

About 1-(2,3-diphenylpropyl)-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine

1-(2,3-diphenylpropyl)-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine (PubChem CID 109389332) has the molecular formula C27H41N5 and a molecular weight of 435.66 g/mol. Its IUPAC name is 1-(2,3-diphenylpropyl)-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(2,3-diphenylpropyl)-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine
PubChem CID109389332
Molecular FormulaC27H41N5
Molecular Weight435.66 g/mol
Exact Mass435.34
IUPAC Name1-(2,3-diphenylpropyl)-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine
SMILESCCN1CCN(CCCCN/C(=N/C)NCC(Cc2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C27H41N5/c1-3-31-18-20-32(21-19-31)17-11-10-16-29-27(28-2)30-23-26(25-14-8-5-9-15-25)22-24-12-6-4-7-13-24/h4-9,12-15,26H,3,10-11,16-23H2,1-2H3,(H2,28,29,30)
InChIKeyMAPQCPCBQYDFDE-UHFFFAOYSA-N
XLogP3.60
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.66
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(2,3-diphenylpropyl)-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 109389216
1-(2,3-diphenylpropyl)-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
CID 109389699
1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111403714
1-(2,3-diphenylpropyl)-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine
CID 109389328
2-methyl-1-[4-(4-methylpiperazin-1-yl)butyl]-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111342762
1-[3-(4-benzylpiperazin-1-yl)propyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111180683
2-(2,3-diphenylpropyl)-1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 109389440
1-benzyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methylguanidine
CID 110952590
1-(2,3-diphenylpropyl)-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
CID 109389517
1-benzyl-3-[4-(4-benzylpiperazin-1-yl)butyl]-2-methylguanidine
CID 110954076
1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine
CID 111010707
1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-[1-[4-(2-methylpropyl)phenyl]ethyl]guanidine;hydroiodide
CID 111298654

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-diphenylpropyl)-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine?
The IUPAC name of 1-(2,3-diphenylpropyl)-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine (CID 109389332) is 1-(2,3-diphenylpropyl)-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine.
What is the SMILES notation for 1-(2,3-diphenylpropyl)-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine?
The canonical SMILES for 1-(2,3-diphenylpropyl)-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine is CCN1CCN(CCCCN/C(=N/C)NCC(Cc2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 1-(2,3-diphenylpropyl)-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine?
The InChIKey is MAPQCPCBQYDFDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N5/c1-3-31-18-20-32(21-19-31)17-11-10-16-29-27(28-2)30-23-26(25-14-8-5-9-15-25)22-24-12-6-4-7-13-24/h4-9,12-15,26H,3,10-11,16-23H2,1-2H3,(H2,28,29,30).
What are the key properties of 1-(2,3-diphenylpropyl)-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine?
1-(2,3-diphenylpropyl)-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine has a molecular weight of 435.66 g/mol, XLogP of 3.60, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-diphenylpropyl)-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine is sourced from PubChem (CID 109389332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).