1-(3-cyclohexyloxypropyl)-2-methyl-3-[(1-phenylpyrazol-3-yl)methyl]guanidine

C21H31N5O — CID 111397953

IUPAC1-(3-cyclohexyloxypropyl)-2-methyl-3-[(1-phenylpyrazol-3-yl)methyl]guanidine
SMILESC/N=C(\NCCCOC1CCCCC1)NCc1ccn(-c2ccccc2)n1
InChIInChI=1S/C21H31N5O/c1-22-21(23-14-8-16-27-20-11-6-3-7-12-20)24-17-18-13-15-26(25-18)19-9-4-2-5-10-19/h2,4-5,9-10,13,15,20H,3,6-8,11-12,14,16-17H2,1H3,(H2,22,23,24)
InChIKeyNNJNTLYUNSUFDO-UHFFFAOYSA-N
MW369.51 g/mol
LogP3.28
Rot. Bonds8

About 1-(3-cyclohexyloxypropyl)-2-methyl-3-[(1-phenylpyrazol-3-yl)methyl]guanidine

1-(3-cyclohexyloxypropyl)-2-methyl-3-[(1-phenylpyrazol-3-yl)methyl]guanidine (PubChem CID 111397953) has the molecular formula C21H31N5O and a molecular weight of 369.51 g/mol. Its IUPAC name is 1-(3-cyclohexyloxypropyl)-2-methyl-3-[(1-phenylpyrazol-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-(3-cyclohexyloxypropyl)-2-methyl-3-[(1-phenylpyrazol-3-yl)methyl]guanidine
PubChem CID111397953
Molecular FormulaC21H31N5O
Molecular Weight369.51 g/mol
Exact Mass369.25
IUPAC Name1-(3-cyclohexyloxypropyl)-2-methyl-3-[(1-phenylpyrazol-3-yl)methyl]guanidine
SMILESC/N=C(\NCCCOC1CCCCC1)NCc1ccn(-c2ccccc2)n1
InChIInChI=1S/C21H31N5O/c1-22-21(23-14-8-16-27-20-11-6-3-7-12-20)24-17-18-13-15-26(25-18)19-9-4-2-5-10-19/h2,4-5,9-10,13,15,20H,3,6-8,11-12,14,16-17H2,1H3,(H2,22,23,24)
InChIKeyNNJNTLYUNSUFDO-UHFFFAOYSA-N
XLogP3.28
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 53.28
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'}

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Related Compounds

2-methyl-1-[(1-phenylpyrazol-3-yl)methyl]-3-(3-pyrrolidin-1-ylpropyl)guanidine
CID 86781026
1-(2-ethoxyethyl)-2-methyl-3-[(1-phenylpyrazol-3-yl)methyl]guanidine
CID 111895445
1-cyclopentyl-2-methyl-3-[(1-phenylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 110990848
1-(2-ethoxyethyl)-2-methyl-3-[(1-phenylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111895444
1-cyclopropyl-2-methyl-3-[(1-phenylpyrazol-3-yl)methyl]guanidine
CID 110934345
1-(3-cyclohexyloxypropyl)-2-methyl-3-(2-phenylethyl)guanidine
CID 111134639
2-methyl-1-[2-(oxolan-2-yl)ethyl]-3-[(1-phenylpyrazol-3-yl)methyl]guanidine
CID 111875621
1-(3-cyclohexyloxypropyl)-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111397048
1-(3-cyclohexyloxypropyl)-3-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111797659
1-(3-cyclopentyloxypropyl)-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111849552
1-(3-ethoxypropyl)-3-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methylguanidine
CID 111223721
1-(3-cyclopentyloxypropyl)-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111215490

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyclohexyloxypropyl)-2-methyl-3-[(1-phenylpyrazol-3-yl)methyl]guanidine?
The IUPAC name of 1-(3-cyclohexyloxypropyl)-2-methyl-3-[(1-phenylpyrazol-3-yl)methyl]guanidine (CID 111397953) is 1-(3-cyclohexyloxypropyl)-2-methyl-3-[(1-phenylpyrazol-3-yl)methyl]guanidine.
What is the SMILES notation for 1-(3-cyclohexyloxypropyl)-2-methyl-3-[(1-phenylpyrazol-3-yl)methyl]guanidine?
The canonical SMILES for 1-(3-cyclohexyloxypropyl)-2-methyl-3-[(1-phenylpyrazol-3-yl)methyl]guanidine is C/N=C(\NCCCOC1CCCCC1)NCc1ccn(-c2ccccc2)n1.
What is the InChIKey of 1-(3-cyclohexyloxypropyl)-2-methyl-3-[(1-phenylpyrazol-3-yl)methyl]guanidine?
The InChIKey is NNJNTLYUNSUFDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O/c1-22-21(23-14-8-16-27-20-11-6-3-7-12-20)24-17-18-13-15-26(25-18)19-9-4-2-5-10-19/h2,4-5,9-10,13,15,20H,3,6-8,11-12,14,16-17H2,1H3,(H2,22,23,24).
What are the key properties of 1-(3-cyclohexyloxypropyl)-2-methyl-3-[(1-phenylpyrazol-3-yl)methyl]guanidine?
1-(3-cyclohexyloxypropyl)-2-methyl-3-[(1-phenylpyrazol-3-yl)methyl]guanidine has a molecular weight of 369.51 g/mol, XLogP of 3.28, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyclohexyloxypropyl)-2-methyl-3-[(1-phenylpyrazol-3-yl)methyl]guanidine is sourced from PubChem (CID 111397953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).