1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[[1-(4-methoxyphenyl)cyclohexyl]methyl]guanidine

C24H37N5O2 — CID 111656100

IUPAC1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[[1-(4-methoxyphenyl)cyclohexyl]methyl]guanidine
SMILESCCN/C(=N\CC(C)(O)c1cnn(C)c1)NCC1(c2ccc(OC)cc2)CCCCC1
InChIInChI=1S/C24H37N5O2/c1-5-25-22(26-17-23(2,30)20-15-28-29(3)16-20)27-18-24(13-7-6-8-14-24)19-9-11-21(31-4)12-10-19/h9-12,15-16,30H,5-8,13-14,17-18H2,1-4H3,(H2,25,26,27)
InChIKeyKNUCPVHIJWHEJL-UHFFFAOYSA-N
MW427.59 g/mol
LogP3.09
Rot. Bonds8

About 1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[[1-(4-methoxyphenyl)cyclohexyl]methyl]guanidine

1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[[1-(4-methoxyphenyl)cyclohexyl]methyl]guanidine (PubChem CID 111656100) has the molecular formula C24H37N5O2 and a molecular weight of 427.59 g/mol. Its IUPAC name is 1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[[1-(4-methoxyphenyl)cyclohexyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[[1-(4-methoxyphenyl)cyclohexyl]methyl]guanidine
PubChem CID111656100
Molecular FormulaC24H37N5O2
Molecular Weight427.59 g/mol
Exact Mass427.29
IUPAC Name1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[[1-(4-methoxyphenyl)cyclohexyl]methyl]guanidine
SMILESCCN/C(=N\CC(C)(O)c1cnn(C)c1)NCC1(c2ccc(OC)cc2)CCCCC1
InChIInChI=1S/C24H37N5O2/c1-5-25-22(26-17-23(2,30)20-15-28-29(3)16-20)27-18-24(13-7-6-8-14-24)19-9-11-21(31-4)12-10-19/h9-12,15-16,30H,5-8,13-14,17-18H2,1-4H3,(H2,25,26,27)
InChIKeyKNUCPVHIJWHEJL-UHFFFAOYSA-N
XLogP3.09
TPSA83.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.59
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111657208
1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111656197
1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111656715
1-[2-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111655424
1-ethyl-3-[[1-(4-methoxyphenyl)cyclohexyl]methyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111706337
1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-(2,2,3,3-tetramethylcyclopropyl)guanidine
CID 119163309
1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[2-(3-methoxyphenoxy)ethyl]guanidine;hydroiodide
CID 111655993
1-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111580833
1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111663340
1-ethyl-3-(2-ethylsulfonylethyl)-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111657097
1-(3-anilinopropyl)-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111656950
1-(3-butoxypropyl)-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111655787

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[[1-(4-methoxyphenyl)cyclohexyl]methyl]guanidine?
The IUPAC name of 1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[[1-(4-methoxyphenyl)cyclohexyl]methyl]guanidine (CID 111656100) is 1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[[1-(4-methoxyphenyl)cyclohexyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[[1-(4-methoxyphenyl)cyclohexyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[[1-(4-methoxyphenyl)cyclohexyl]methyl]guanidine is CCN/C(=N\CC(C)(O)c1cnn(C)c1)NCC1(c2ccc(OC)cc2)CCCCC1.
What is the InChIKey of 1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[[1-(4-methoxyphenyl)cyclohexyl]methyl]guanidine?
The InChIKey is KNUCPVHIJWHEJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N5O2/c1-5-25-22(26-17-23(2,30)20-15-28-29(3)16-20)27-18-24(13-7-6-8-14-24)19-9-11-21(31-4)12-10-19/h9-12,15-16,30H,5-8,13-14,17-18H2,1-4H3,(H2,25,26,27).
What are the key properties of 1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[[1-(4-methoxyphenyl)cyclohexyl]methyl]guanidine?
1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[[1-(4-methoxyphenyl)cyclohexyl]methyl]guanidine has a molecular weight of 427.59 g/mol, XLogP of 3.09, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[[1-(4-methoxyphenyl)cyclohexyl]methyl]guanidine is sourced from PubChem (CID 111656100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).