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

C23H36N6O — CID 111309114

IUPAC1-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine
SMILESC/N=C(\NCCCc1cnn(C)c1)NCC(c1ccc(OC)cc1)N1CCCCC1
InChIInChI=1S/C23H36N6O/c1-24-23(25-13-7-8-19-16-27-28(2)18-19)26-17-22(29-14-5-4-6-15-29)20-9-11-21(30-3)12-10-20/h9-12,16,18,22H,4-8,13-15,17H2,1-3H3,(H2,24,25,26)
InChIKeyQXHGMIHQCWEPIC-UHFFFAOYSA-N
MW412.58 g/mol
LogP2.75
Rot. Bonds9

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

1-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine (PubChem CID 111309114) has the molecular formula C23H36N6O and a molecular weight of 412.58 g/mol. Its IUPAC name is 1-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine.

Molecular Properties

Compound Name1-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine
PubChem CID111309114
Molecular FormulaC23H36N6O
Molecular Weight412.58 g/mol
Exact Mass412.30
IUPAC Name1-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine
SMILESC/N=C(\NCCCc1cnn(C)c1)NCC(c1ccc(OC)cc1)N1CCCCC1
InChIInChI=1S/C23H36N6O/c1-24-23(25-13-7-8-19-16-27-28(2)18-19)26-17-22(29-14-5-4-6-15-29)20-9-11-21(30-3)12-10-20/h9-12,16,18,22H,4-8,13-15,17H2,1-3H3,(H2,24,25,26)
InChIKeyQXHGMIHQCWEPIC-UHFFFAOYSA-N
XLogP2.75
TPSA66.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.58
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111309113
1-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
CID 111309104
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-morpholin-4-ylethyl]-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111310061
1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111323135
2-methyl-1-[2-(1-methylpyrazol-4-yl)ethyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111326893
1-[3-(dimethylamino)propyl]-3-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methylguanidine
CID 111308818
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111182770
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-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine
CID 111308914
1-(3-ethoxypropyl)-3-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111223032

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine?
The IUPAC name of 1-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine (CID 111309114) is 1-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine.
What is the SMILES notation for 1-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine?
The canonical SMILES for 1-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine is C/N=C(\NCCCc1cnn(C)c1)NCC(c1ccc(OC)cc1)N1CCCCC1.
What is the InChIKey of 1-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine?
The InChIKey is QXHGMIHQCWEPIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N6O/c1-24-23(25-13-7-8-19-16-27-28(2)18-19)26-17-22(29-14-5-4-6-15-29)20-9-11-21(30-3)12-10-20/h9-12,16,18,22H,4-8,13-15,17H2,1-3H3,(H2,24,25,26).
What are the key properties of 1-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine?
1-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine has a molecular weight of 412.58 g/mol, XLogP of 2.75, 9 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-[3-(1-methylpyrazol-4-yl)propyl]guanidine is sourced from PubChem (CID 111309114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).