1-[2-(4-ethylphenyl)-2-methylpropyl]-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide

C22H40IN5 — CID 109464919

IUPAC1-[2-(4-ethylphenyl)-2-methylpropyl]-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
SMILESCCc1ccc(C(C)(C)CN/C(=N/C)NCC(C)N2CCN(C)CC2)cc1.I
InChIInChI=1S/C22H39N5.HI/c1-7-19-8-10-20(11-9-19)22(3,4)17-25-21(23-5)24-16-18(2)27-14-12-26(6)13-15-27;/h8-11,18H,7,12-17H2,1-6H3,(H2,23,24,25);1H
InChIKeyXPSCEKUKZNQQCV-UHFFFAOYSA-N
MW501.50 g/mol
LogP2.95
Rot. Bonds7

About 1-[2-(4-ethylphenyl)-2-methylpropyl]-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide

1-[2-(4-ethylphenyl)-2-methylpropyl]-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 109464919) has the molecular formula C22H40IN5 and a molecular weight of 501.50 g/mol. Its IUPAC name is 1-[2-(4-ethylphenyl)-2-methylpropyl]-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(4-ethylphenyl)-2-methylpropyl]-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
PubChem CID109464919
Molecular FormulaC22H40IN5
Molecular Weight501.50 g/mol
Exact Mass501.23
IUPAC Name1-[2-(4-ethylphenyl)-2-methylpropyl]-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
SMILESCCc1ccc(C(C)(C)CN/C(=N/C)NCC(C)N2CCN(C)CC2)cc1.I
InChIInChI=1S/C22H39N5.HI/c1-7-19-8-10-20(11-9-19)22(3,4)17-25-21(23-5)24-16-18(2)27-14-12-26(6)13-15-27;/h8-11,18H,7,12-17H2,1-6H3,(H2,23,24,25);1H
InChIKeyXPSCEKUKZNQQCV-UHFFFAOYSA-N
XLogP2.95
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.50
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-(2-methoxy-2-methylpropyl)-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111605406
2-methyl-1-[2-(4-methylpiperazin-1-yl)propyl]-3-(2-methylpropyl)guanidine
CID 111179110
2-methyl-1-[2-(4-methylpiperazin-1-yl)propyl]-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111343334
2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111315509
2-methyl-1-[2-(4-methylpiperazin-1-yl)propyl]-3-propylguanidine
CID 111228097
2-methyl-1-[2-(4-methylpiperazin-1-yl)propyl]-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111199917
1-ethyl-3-[2-(4-methylpiperazin-1-yl)propyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111421136
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[2-(4-ethylphenyl)-2-methylpropyl]-2-methylguanidine
CID 109464984
1-[2-(4-fluorophenyl)-2-methylpropyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111179684
1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-methyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine
CID 111568949
tert-butyl N-[2-[[N'-methyl-N-[2-(4-methylpiperazin-1-yl)propyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111883858
1-[2-(4-ethylphenyl)-2-methylpropyl]-2-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine
CID 109465032

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-ethylphenyl)-2-methylpropyl]-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(4-ethylphenyl)-2-methylpropyl]-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide (CID 109464919) is 1-[2-(4-ethylphenyl)-2-methylpropyl]-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(4-ethylphenyl)-2-methylpropyl]-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(4-ethylphenyl)-2-methylpropyl]-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide is CCc1ccc(C(C)(C)CN/C(=N/C)NCC(C)N2CCN(C)CC2)cc1.I.
What is the InChIKey of 1-[2-(4-ethylphenyl)-2-methylpropyl]-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide?
The InChIKey is XPSCEKUKZNQQCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N5.HI/c1-7-19-8-10-20(11-9-19)22(3,4)17-25-21(23-5)24-16-18(2)27-14-12-26(6)13-15-27;/h8-11,18H,7,12-17H2,1-6H3,(H2,23,24,25);1H.
What are the key properties of 1-[2-(4-ethylphenyl)-2-methylpropyl]-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide?
1-[2-(4-ethylphenyl)-2-methylpropyl]-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 501.50 g/mol, XLogP of 2.95, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-ethylphenyl)-2-methylpropyl]-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 109464919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).