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

C23H40IN5 — CID 111854649

IUPAC2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCC(C(C)C)N1CCN(C)CC1)NCC1(c2ccccc2)CCC1.I
InChIInChI=1S/C23H39N5.HI/c1-19(2)21(28-15-13-27(4)14-16-28)17-25-22(24-3)26-18-23(11-8-12-23)20-9-6-5-7-10-20;/h5-7,9-10,19,21H,8,11-18H2,1-4H3,(H2,24,25,26);1H
InChIKeyQKJPLXUKGYGSEC-UHFFFAOYSA-N
MW513.51 g/mol
LogP3.16
Rot. Bonds7

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

2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide (PubChem CID 111854649) has the molecular formula C23H40IN5 and a molecular weight of 513.51 g/mol. Its IUPAC name is 2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide
PubChem CID111854649
Molecular FormulaC23H40IN5
Molecular Weight513.51 g/mol
Exact Mass513.23
IUPAC Name2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCC(C(C)C)N1CCN(C)CC1)NCC1(c2ccccc2)CCC1.I
InChIInChI=1S/C23H39N5.HI/c1-19(2)21(28-15-13-27(4)14-16-28)17-25-22(24-3)26-18-23(11-8-12-23)20-9-6-5-7-10-20;/h5-7,9-10,19,21H,8,11-18H2,1-4H3,(H2,24,25,26);1H
InChIKeyQKJPLXUKGYGSEC-UHFFFAOYSA-N
XLogP3.16
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.51
LogP ≤ 53.16
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

2-methyl-1-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 111857286
1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine
CID 109469492
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine
CID 109408695
2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(2-phenylsulfanylpropyl)guanidine
CID 111677564
methyl 2-methyl-3-[[N'-methyl-N-[(1-phenylcyclobutyl)methyl]carbamimidoyl]amino]propanoate;hydroiodide
CID 111854831
2-methyl-1-[(1-phenylcyclopentyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111318989
2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111317989
2-methyl-1-[(1-methylpiperidin-4-yl)methyl]-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111856173
2-methyl-1-[(1-phenylcyclobutyl)methyl]-3-prop-2-enylguanidine
CID 110982833
methyl 2-methyl-3-[[N'-methyl-N-[(1-phenylcyclopentyl)methyl]carbamimidoyl]amino]propanoate
CID 111852592
1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111856343
1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111008846

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide (CID 111854649) is 2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide is C/N=C(/NCC(C(C)C)N1CCN(C)CC1)NCC1(c2ccccc2)CCC1.I.
What is the InChIKey of 2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide?
The InChIKey is QKJPLXUKGYGSEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N5.HI/c1-19(2)21(28-15-13-27(4)14-16-28)17-25-22(24-3)26-18-23(11-8-12-23)20-9-6-5-7-10-20;/h5-7,9-10,19,21H,8,11-18H2,1-4H3,(H2,24,25,26);1H.
What are the key properties of 2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide?
2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide has a molecular weight of 513.51 g/mol, XLogP of 3.16, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111854649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).