1-ethyl-2-[2-(4-ethylphenyl)-2-methylpropyl]-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine

C24H43N5 — CID 109465116

IUPAC1-ethyl-2-[2-(4-ethylphenyl)-2-methylpropyl]-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine
SMILESCCN/C(=N\CC(C)(C)c1ccc(CC)cc1)NCCCCN1CCN(C)CC1
InChIInChI=1S/C24H43N5/c1-6-21-10-12-22(13-11-21)24(3,4)20-27-23(25-7-2)26-14-8-9-15-29-18-16-28(5)17-19-29/h10-13H,6-9,14-20H2,1-5H3,(H2,25,26,27)
InChIKeyMQAZAYGPNIHPAS-UHFFFAOYSA-N
MW401.64 g/mol
LogP3.11
Rot. Bonds10

About 1-ethyl-2-[2-(4-ethylphenyl)-2-methylpropyl]-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine

1-ethyl-2-[2-(4-ethylphenyl)-2-methylpropyl]-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine (PubChem CID 109465116) has the molecular formula C24H43N5 and a molecular weight of 401.64 g/mol. Its IUPAC name is 1-ethyl-2-[2-(4-ethylphenyl)-2-methylpropyl]-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[2-(4-ethylphenyl)-2-methylpropyl]-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine
PubChem CID109465116
Molecular FormulaC24H43N5
Molecular Weight401.64 g/mol
Exact Mass401.35
IUPAC Name1-ethyl-2-[2-(4-ethylphenyl)-2-methylpropyl]-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine
SMILESCCN/C(=N\CC(C)(C)c1ccc(CC)cc1)NCCCCN1CCN(C)CC1
InChIInChI=1S/C24H43N5/c1-6-21-10-12-22(13-11-21)24(3,4)20-27-23(25-7-2)26-14-8-9-15-29-18-16-28(5)17-19-29/h10-13H,6-9,14-20H2,1-5H3,(H2,25,26,27)
InChIKeyMQAZAYGPNIHPAS-UHFFFAOYSA-N
XLogP3.11
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.64
LogP ≤ 53.11
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-ethyl-2-[2-(4-ethylphenyl)-2-methylpropyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 109464972
1-ethyl-2-[(4-fluorophenyl)methyl]-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111231770
1-ethyl-2-(2-methyl-2-thiophen-2-ylpropyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111582786
1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111664576
1-ethyl-2-[4-(4-methylpiperazin-1-yl)butyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111295468
1-ethyl-2-[2-(4-ethylphenyl)-2-methylpropyl]-3-[2-(ethylsulfonylamino)ethyl]guanidine
CID 109464742
1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine
CID 109417518
4-[[[ethylamino-[4-(4-methylpiperazin-1-yl)butylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111875156
2-[3-(azepan-1-yl)propyl]-1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111324775
1-ethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-2-(2-methyl-2-phenylpropyl)guanidine
CID 111948667
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111201209
1-[4-[[N-ethyl-N'-[2-(3-fluorophenyl)-2-methylpropyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide
CID 111625685

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(4-ethylphenyl)-2-methylpropyl]-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine?
The IUPAC name of 1-ethyl-2-[2-(4-ethylphenyl)-2-methylpropyl]-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine (CID 109465116) is 1-ethyl-2-[2-(4-ethylphenyl)-2-methylpropyl]-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[2-(4-ethylphenyl)-2-methylpropyl]-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine?
The canonical SMILES for 1-ethyl-2-[2-(4-ethylphenyl)-2-methylpropyl]-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine is CCN/C(=N\CC(C)(C)c1ccc(CC)cc1)NCCCCN1CCN(C)CC1.
What is the InChIKey of 1-ethyl-2-[2-(4-ethylphenyl)-2-methylpropyl]-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine?
The InChIKey is MQAZAYGPNIHPAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H43N5/c1-6-21-10-12-22(13-11-21)24(3,4)20-27-23(25-7-2)26-14-8-9-15-29-18-16-28(5)17-19-29/h10-13H,6-9,14-20H2,1-5H3,(H2,25,26,27).
What are the key properties of 1-ethyl-2-[2-(4-ethylphenyl)-2-methylpropyl]-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine?
1-ethyl-2-[2-(4-ethylphenyl)-2-methylpropyl]-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine has a molecular weight of 401.64 g/mol, XLogP of 3.11, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(4-ethylphenyl)-2-methylpropyl]-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine is sourced from PubChem (CID 109465116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).