1-[3-(N-ethylanilino)propyl]-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide

C22H41IN6 — CID 111390136

IUPAC1-[3-(N-ethylanilino)propyl]-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
SMILESCCN(CCCN/C(=N\C)NCCCCN1CCN(C)CC1)c1ccccc1.I
InChIInChI=1S/C22H40N6.HI/c1-4-28(21-11-6-5-7-12-21)16-10-14-25-22(23-2)24-13-8-9-15-27-19-17-26(3)18-20-27;/h5-7,11-12H,4,8-10,13-20H2,1-3H3,(H2,23,24,25);1H
InChIKeyOFCZHZCLTMPNJV-UHFFFAOYSA-N
MW516.52 g/mol
LogP2.71
Rot. Bonds11

About 1-[3-(N-ethylanilino)propyl]-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide

1-[3-(N-ethylanilino)propyl]-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide (PubChem CID 111390136) has the molecular formula C22H41IN6 and a molecular weight of 516.52 g/mol. Its IUPAC name is 1-[3-(N-ethylanilino)propyl]-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(N-ethylanilino)propyl]-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
PubChem CID111390136
Molecular FormulaC22H41IN6
Molecular Weight516.52 g/mol
Exact Mass516.24
IUPAC Name1-[3-(N-ethylanilino)propyl]-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
SMILESCCN(CCCN/C(=N\C)NCCCCN1CCN(C)CC1)c1ccccc1.I
InChIInChI=1S/C22H40N6.HI/c1-4-28(21-11-6-5-7-12-21)16-10-14-25-22(23-2)24-13-8-9-15-27-19-17-26(3)18-20-27;/h5-7,11-12H,4,8-10,13-20H2,1-3H3,(H2,23,24,25);1H
InChIKeyOFCZHZCLTMPNJV-UHFFFAOYSA-N
XLogP2.71
TPSA46.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.52
LogP ≤ 52.71
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[3-(N-ethylanilino)propyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
CID 111390095
1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine
CID 111330692
1-ethyl-3-[3-(N-ethylanilino)propyl]-2-methylguanidine
CID 111390105
methyl 6-[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide
CID 111390152
1-[3-(N-ethylanilino)propyl]-2,3-dimethylguanidine;hydroiodide
CID 110919333
1-[3-(N-ethylanilino)propyl]-2-methyl-3-[(1-methylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111768034
N-[2-[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111390290
2-methyl-1-[4-(4-methylpiperazin-1-yl)butyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111373042
1-[3-(N-ethylanilino)propyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine
CID 111390055
1-[3-(N-ethylanilino)propyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 110942288
2-methyl-1-[4-(4-methylpiperazin-1-yl)butyl]-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111342762
1-[3-(N-ethylanilino)propyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111390201

Frequently Asked Questions

What is the IUPAC name of 1-[3-(N-ethylanilino)propyl]-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide?
The IUPAC name of 1-[3-(N-ethylanilino)propyl]-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide (CID 111390136) is 1-[3-(N-ethylanilino)propyl]-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[3-(N-ethylanilino)propyl]-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide?
The canonical SMILES for 1-[3-(N-ethylanilino)propyl]-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide is CCN(CCCN/C(=N\C)NCCCCN1CCN(C)CC1)c1ccccc1.I.
What is the InChIKey of 1-[3-(N-ethylanilino)propyl]-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide?
The InChIKey is OFCZHZCLTMPNJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N6.HI/c1-4-28(21-11-6-5-7-12-21)16-10-14-25-22(23-2)24-13-8-9-15-27-19-17-26(3)18-20-27;/h5-7,11-12H,4,8-10,13-20H2,1-3H3,(H2,23,24,25);1H.
What are the key properties of 1-[3-(N-ethylanilino)propyl]-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide?
1-[3-(N-ethylanilino)propyl]-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide has a molecular weight of 516.52 g/mol, XLogP of 2.71, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(N-ethylanilino)propyl]-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide is sourced from PubChem (CID 111390136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).