1-(2-cycloheptyloxyethyl)-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide

C22H40IN7O — CID 111576356

IUPAC1-(2-cycloheptyloxyethyl)-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCN1CCN(c2ncccn2)CC1)NCCOC1CCCCCC1.I
InChIInChI=1S/C22H39N7O.HI/c1-23-21(25-13-19-30-20-8-4-2-3-5-9-20)24-12-7-14-28-15-17-29(18-16-28)22-26-10-6-11-27-22;/h6,10-11,20H,2-5,7-9,12-19H2,1H3,(H2,23,24,25);1H
InChIKeyKDYMSAJQSRPFOW-UHFFFAOYSA-N
MW545.51 g/mol
LogP2.51
Rot. Bonds9

About 1-(2-cycloheptyloxyethyl)-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide

1-(2-cycloheptyloxyethyl)-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111576356) has the molecular formula C22H40IN7O and a molecular weight of 545.51 g/mol. Its IUPAC name is 1-(2-cycloheptyloxyethyl)-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-cycloheptyloxyethyl)-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
PubChem CID111576356
Molecular FormulaC22H40IN7O
Molecular Weight545.51 g/mol
Exact Mass545.23
IUPAC Name1-(2-cycloheptyloxyethyl)-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCN1CCN(c2ncccn2)CC1)NCCOC1CCCCCC1.I
InChIInChI=1S/C22H39N7O.HI/c1-23-21(25-13-19-30-20-8-4-2-3-5-9-20)24-12-7-14-28-15-17-29(18-16-28)22-26-10-6-11-27-22;/h6,10-11,20H,2-5,7-9,12-19H2,1H3,(H2,23,24,25);1H
InChIKeyKDYMSAJQSRPFOW-UHFFFAOYSA-N
XLogP2.51
TPSA77.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.51
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-cyclohexyloxypropyl)-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
CID 111397526
2-(3-cyclohexyloxypropyl)-1-ethyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111396851
1-(3-butoxypropyl)-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111240406
1-(2-ethoxyethyl)-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111896591
1-(2-cycloheptyloxyethyl)-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine;hydroiodide
CID 111576132
2-methyl-1-(5-methylhexyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111580346
2-methyl-1-(4-methylsulfanylbutyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111629150
2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111408458
1-butyl-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
CID 111150304
1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111710300
1-(3-cyclohexyloxypropyl)-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine
CID 111398115
1-[(4-fluorophenyl)methyl]-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111232965

Frequently Asked Questions

What is the IUPAC name of 1-(2-cycloheptyloxyethyl)-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-(2-cycloheptyloxyethyl)-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide (CID 111576356) is 1-(2-cycloheptyloxyethyl)-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(2-cycloheptyloxyethyl)-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-(2-cycloheptyloxyethyl)-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide is C/N=C(\NCCCN1CCN(c2ncccn2)CC1)NCCOC1CCCCCC1.I.
What is the InChIKey of 1-(2-cycloheptyloxyethyl)-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide?
The InChIKey is KDYMSAJQSRPFOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N7O.HI/c1-23-21(25-13-19-30-20-8-4-2-3-5-9-20)24-12-7-14-28-15-17-29(18-16-28)22-26-10-6-11-27-22;/h6,10-11,20H,2-5,7-9,12-19H2,1H3,(H2,23,24,25);1H.
What are the key properties of 1-(2-cycloheptyloxyethyl)-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide?
1-(2-cycloheptyloxyethyl)-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 545.51 g/mol, XLogP of 2.51, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cycloheptyloxyethyl)-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111576356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).