2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-1-(3-propan-2-ylphenyl)guanidine

C22H31N5 — CID 111048778

IUPAC2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-1-(3-propan-2-ylphenyl)guanidine
SMILESCC1CCN(c2ccc(C/N=C(\N)Nc3cccc(C(C)C)c3)cn2)CC1
InChIInChI=1S/C22H31N5/c1-16(2)19-5-4-6-20(13-19)26-22(23)25-15-18-7-8-21(24-14-18)27-11-9-17(3)10-12-27/h4-8,13-14,16-17H,9-12,15H2,1-3H3,(H3,23,25,26)
InChIKeyGDUSACISTFXKSA-UHFFFAOYSA-N
MW365.53 g/mol
LogP4.37
Rot. Bonds5

About 2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-1-(3-propan-2-ylphenyl)guanidine

2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-1-(3-propan-2-ylphenyl)guanidine (PubChem CID 111048778) has the molecular formula C22H31N5 and a molecular weight of 365.53 g/mol. Its IUPAC name is 2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-1-(3-propan-2-ylphenyl)guanidine.

Molecular Properties

Compound Name2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-1-(3-propan-2-ylphenyl)guanidine
PubChem CID111048778
Molecular FormulaC22H31N5
Molecular Weight365.53 g/mol
Exact Mass365.26
IUPAC Name2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-1-(3-propan-2-ylphenyl)guanidine
SMILESCC1CCN(c2ccc(C/N=C(\N)Nc3cccc(C(C)C)c3)cn2)CC1
InChIInChI=1S/C22H31N5/c1-16(2)19-5-4-6-20(13-19)26-22(23)25-15-18-7-8-21(24-14-18)27-11-9-17(3)10-12-27/h4-8,13-14,16-17H,9-12,15H2,1-3H3,(H3,23,25,26)
InChIKeyGDUSACISTFXKSA-UHFFFAOYSA-N
XLogP4.37
TPSA66.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.53
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(3,4-dimethylphenyl)-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine
CID 111048742
1-(4-methylphenyl)-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine
CID 111048752
1-(2,3-dihydro-1H-inden-5-yl)-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111048775
2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-1-propylguanidine
CID 111048732
2-[2-(4-methylpiperidin-1-yl)ethyl]-1-(3-propan-2-ylphenyl)guanidine
CID 111056700
1-(3-methoxyphenyl)-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
CID 111048806
2-[(6-propan-2-yloxy-3-pyridinyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111061142
2-[3-(4-methylpiperidin-1-yl)propyl]-1-(3-propan-2-ylphenyl)guanidine
CID 111034877
1-(3-propan-2-ylphenyl)-2-[(6-propoxy-3-pyridinyl)methyl]guanidine
CID 111804462
1-(3-propan-2-ylphenyl)-2-[(6-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111804461
1-(cyclobutylmethyl)-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111048779
2-[(4-morpholin-4-ylphenyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111063127

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-1-(3-propan-2-ylphenyl)guanidine?
The IUPAC name of 2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-1-(3-propan-2-ylphenyl)guanidine (CID 111048778) is 2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-1-(3-propan-2-ylphenyl)guanidine.
What is the SMILES notation for 2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-1-(3-propan-2-ylphenyl)guanidine?
The canonical SMILES for 2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-1-(3-propan-2-ylphenyl)guanidine is CC1CCN(c2ccc(C/N=C(\N)Nc3cccc(C(C)C)c3)cn2)CC1.
What is the InChIKey of 2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-1-(3-propan-2-ylphenyl)guanidine?
The InChIKey is GDUSACISTFXKSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5/c1-16(2)19-5-4-6-20(13-19)26-22(23)25-15-18-7-8-21(24-14-18)27-11-9-17(3)10-12-27/h4-8,13-14,16-17H,9-12,15H2,1-3H3,(H3,23,25,26).
What are the key properties of 2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-1-(3-propan-2-ylphenyl)guanidine?
2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-1-(3-propan-2-ylphenyl)guanidine has a molecular weight of 365.53 g/mol, XLogP of 4.37, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-1-(3-propan-2-ylphenyl)guanidine is sourced from PubChem (CID 111048778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).