1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine

C22H40N6 — CID 111330692

IUPAC1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine
SMILESCCN(CCN/C(=N/C)NCCCCN1CCN(C)CC1)c1cccc(C)c1
InChIInChI=1S/C22H40N6/c1-5-28(21-10-8-9-20(2)19-21)14-12-25-22(23-3)24-11-6-7-13-27-17-15-26(4)16-18-27/h8-10,19H,5-7,11-18H2,1-4H3,(H2,23,24,25)
InChIKeyGFOPCBKEDYUIKJ-UHFFFAOYSA-N
MW388.60 g/mol
LogP2.01
Rot. Bonds10

About 1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine

1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine (PubChem CID 111330692) has the molecular formula C22H40N6 and a molecular weight of 388.60 g/mol. Its IUPAC name is 1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine.

Molecular Properties

Compound Name1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine
PubChem CID111330692
Molecular FormulaC22H40N6
Molecular Weight388.60 g/mol
Exact Mass388.33
IUPAC Name1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine
SMILESCCN(CCN/C(=N/C)NCCCCN1CCN(C)CC1)c1cccc(C)c1
InChIInChI=1S/C22H40N6/c1-5-28(21-10-8-9-20(2)19-21)14-12-25-22(23-3)24-11-6-7-13-27-17-15-26(4)16-18-27/h8-10,19H,5-7,11-18H2,1-4H3,(H2,23,24,25)
InChIKeyGFOPCBKEDYUIKJ-UHFFFAOYSA-N
XLogP2.01
TPSA46.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.60
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(N-ethylanilino)propyl]-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111390136
1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
CID 111330888
methyl 6-[[N-[2-(N-ethyl-3-methylanilino)ethyl]-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide
CID 111330959
1-[3-[[N-[2-(N-ethyl-3-methylanilino)ethyl]-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide
CID 111330425
1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide
CID 111330779
1-[2-(N-ethyl-3-methylanilino)ethyl]-2,3-dimethylguanidine
CID 110919596
1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111330731
1-[2-(N-ethyl-3-methylanilino)ethyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine
CID 111330688
1-[3-(N-ethylanilino)propyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
CID 111390095
1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111330906
1-[3-[[N-[2-(N-ethyl-3-methylanilino)ethyl]-N'-methylcarbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
CID 111330449
1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111330905

Frequently Asked Questions

What is the IUPAC name of 1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine?
The IUPAC name of 1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine (CID 111330692) is 1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine.
What is the SMILES notation for 1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine?
The canonical SMILES for 1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine is CCN(CCN/C(=N/C)NCCCCN1CCN(C)CC1)c1cccc(C)c1.
What is the InChIKey of 1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine?
The InChIKey is GFOPCBKEDYUIKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N6/c1-5-28(21-10-8-9-20(2)19-21)14-12-25-22(23-3)24-11-6-7-13-27-17-15-26(4)16-18-27/h8-10,19H,5-7,11-18H2,1-4H3,(H2,23,24,25).
What are the key properties of 1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine?
1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine has a molecular weight of 388.60 g/mol, XLogP of 2.01, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine is sourced from PubChem (CID 111330692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).