1-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine

C22H34N6O — CID 111309104

IUPAC1-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
SMILESC/N=C(\NCCc1cnn(C)c1)NCC(c1ccc(OC)cc1)N1CCCCC1
InChIInChI=1S/C22H34N6O/c1-23-22(24-12-11-18-15-26-27(2)17-18)25-16-21(28-13-5-4-6-14-28)19-7-9-20(29-3)10-8-19/h7-10,15,17,21H,4-6,11-14,16H2,1-3H3,(H2,23,24,25)
InChIKeyNIRQEZOORWBUKV-UHFFFAOYSA-N
MW398.56 g/mol
LogP2.36
Rot. Bonds8

About 1-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine

1-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine (PubChem CID 111309104) has the molecular formula C22H34N6O and a molecular weight of 398.56 g/mol. Its IUPAC name is 1-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
PubChem CID111309104
Molecular FormulaC22H34N6O
Molecular Weight398.56 g/mol
Exact Mass398.28
IUPAC Name1-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
SMILESC/N=C(\NCCc1cnn(C)c1)NCC(c1ccc(OC)cc1)N1CCCCC1
InChIInChI=1S/C22H34N6O/c1-23-22(24-12-11-18-15-26-27(2)17-18)25-16-21(28-13-5-4-6-14-28)19-7-9-20(29-3)10-8-19/h7-10,15,17,21H,4-6,11-14,16H2,1-3H3,(H2,23,24,25)
InChIKeyNIRQEZOORWBUKV-UHFFFAOYSA-N
XLogP2.36
TPSA66.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.56
LogP ≤ 52.36
H-Bond Donors ≤ 52
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-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
CID 111292209
1-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111309114
1-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111309113
2-methyl-1-[2-(1-methylpyrazol-4-yl)ethyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111326893
1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111310061
1-ethyl-3-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111309025
1-ethyl-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111292053
1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111346715
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
CID 111292025
1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
CID 111410401
1-[3-(dimethylamino)propyl]-3-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methylguanidine
CID 111308818
1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 109402143

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine?
The IUPAC name of 1-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine (CID 111309104) is 1-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine.
What is the SMILES notation for 1-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine?
The canonical SMILES for 1-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine is C/N=C(\NCCc1cnn(C)c1)NCC(c1ccc(OC)cc1)N1CCCCC1.
What is the InChIKey of 1-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine?
The InChIKey is NIRQEZOORWBUKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N6O/c1-23-22(24-12-11-18-15-26-27(2)17-18)25-16-21(28-13-5-4-6-14-28)19-7-9-20(29-3)10-8-19/h7-10,15,17,21H,4-6,11-14,16H2,1-3H3,(H2,23,24,25).
What are the key properties of 1-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine?
1-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine has a molecular weight of 398.56 g/mol, XLogP of 2.36, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine is sourced from PubChem (CID 111309104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).