1-(3-cyclohexyloxypropyl)-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine

C21H37N7O — CID 111397526

IUPAC1-(3-cyclohexyloxypropyl)-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
SMILESC/N=C(\NCCCOC1CCCCC1)NCCN1CCN(c2ncccn2)CC1
InChIInChI=1S/C21H37N7O/c1-22-20(23-11-6-18-29-19-7-3-2-4-8-19)24-12-13-27-14-16-28(17-15-27)21-25-9-5-10-26-21/h5,9-10,19H,2-4,6-8,11-18H2,1H3,(H2,22,23,24)
InChIKeyNSIYFMNTTBUFNF-UHFFFAOYSA-N
MW403.58 g/mol
LogP1.50
Rot. Bonds9

About 1-(3-cyclohexyloxypropyl)-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine

1-(3-cyclohexyloxypropyl)-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine (PubChem CID 111397526) has the molecular formula C21H37N7O and a molecular weight of 403.58 g/mol. Its IUPAC name is 1-(3-cyclohexyloxypropyl)-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-(3-cyclohexyloxypropyl)-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
PubChem CID111397526
Molecular FormulaC21H37N7O
Molecular Weight403.58 g/mol
Exact Mass403.31
IUPAC Name1-(3-cyclohexyloxypropyl)-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
SMILESC/N=C(\NCCCOC1CCCCC1)NCCN1CCN(c2ncccn2)CC1
InChIInChI=1S/C21H37N7O/c1-22-20(23-11-6-18-29-19-7-3-2-4-8-19)24-12-13-27-14-16-28(17-15-27)21-25-9-5-10-26-21/h5,9-10,19H,2-4,6-8,11-18H2,1H3,(H2,22,23,24)
InChIKeyNSIYFMNTTBUFNF-UHFFFAOYSA-N
XLogP1.50
TPSA77.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.58
LogP ≤ 51.50
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'}

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Related Compounds

1-(2-cycloheptyloxyethyl)-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111576356
1-(3-cyclopentyloxypropyl)-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111417031
2-(3-cyclohexyloxypropyl)-1-ethyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111396851
1-butyl-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
CID 111150304
2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111408458
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-(3-cyclohexyloxypropyl)-2-methylguanidine
CID 111398291
1-(3-butoxypropyl)-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111240406
2-methyl-1-[3-(oxolan-3-ylmethoxy)propyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
CID 111648364
2-methyl-1-(3-methylbutyl)-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
CID 110977851
1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
CID 111399321
1-(3-cyclohexyloxypropyl)-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine
CID 111398115
1-(2-ethoxyethyl)-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111896591

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyclohexyloxypropyl)-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine?
The IUPAC name of 1-(3-cyclohexyloxypropyl)-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine (CID 111397526) is 1-(3-cyclohexyloxypropyl)-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine.
What is the SMILES notation for 1-(3-cyclohexyloxypropyl)-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine?
The canonical SMILES for 1-(3-cyclohexyloxypropyl)-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine is C/N=C(\NCCCOC1CCCCC1)NCCN1CCN(c2ncccn2)CC1.
What is the InChIKey of 1-(3-cyclohexyloxypropyl)-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine?
The InChIKey is NSIYFMNTTBUFNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N7O/c1-22-20(23-11-6-18-29-19-7-3-2-4-8-19)24-12-13-27-14-16-28(17-15-27)21-25-9-5-10-26-21/h5,9-10,19H,2-4,6-8,11-18H2,1H3,(H2,22,23,24).
What are the key properties of 1-(3-cyclohexyloxypropyl)-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine?
1-(3-cyclohexyloxypropyl)-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine has a molecular weight of 403.58 g/mol, XLogP of 1.50, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyclohexyloxypropyl)-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine is sourced from PubChem (CID 111397526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).