1-[1-(3-methoxyphenyl)piperidin-3-yl]-2-methyl-3-[(1-methylpyrrol-2-yl)methyl]guanidine

C20H29N5O — CID 119155209

IUPAC1-[1-(3-methoxyphenyl)piperidin-3-yl]-2-methyl-3-[(1-methylpyrrol-2-yl)methyl]guanidine
SMILESC/N=C(\NCc1cccn1C)NC1CCCN(c2cccc(OC)c2)C1
InChIInChI=1S/C20H29N5O/c1-21-20(22-14-18-9-6-11-24(18)2)23-16-7-5-12-25(15-16)17-8-4-10-19(13-17)26-3/h4,6,8-11,13,16H,5,7,12,14-15H2,1-3H3,(H2,21,22,23)
InChIKeyGVBHSFKKOYLZHG-UHFFFAOYSA-N
MW355.49 g/mol
LogP2.37
Rot. Bonds5

About 1-[1-(3-methoxyphenyl)piperidin-3-yl]-2-methyl-3-[(1-methylpyrrol-2-yl)methyl]guanidine

1-[1-(3-methoxyphenyl)piperidin-3-yl]-2-methyl-3-[(1-methylpyrrol-2-yl)methyl]guanidine (PubChem CID 119155209) has the molecular formula C20H29N5O and a molecular weight of 355.49 g/mol. Its IUPAC name is 1-[1-(3-methoxyphenyl)piperidin-3-yl]-2-methyl-3-[(1-methylpyrrol-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[1-(3-methoxyphenyl)piperidin-3-yl]-2-methyl-3-[(1-methylpyrrol-2-yl)methyl]guanidine
PubChem CID119155209
Molecular FormulaC20H29N5O
Molecular Weight355.49 g/mol
Exact Mass355.24
IUPAC Name1-[1-(3-methoxyphenyl)piperidin-3-yl]-2-methyl-3-[(1-methylpyrrol-2-yl)methyl]guanidine
SMILESC/N=C(\NCc1cccn1C)NC1CCCN(c2cccc(OC)c2)C1
InChIInChI=1S/C20H29N5O/c1-21-20(22-14-18-9-6-11-24(18)2)23-16-7-5-12-25(15-16)17-8-4-10-19(13-17)26-3/h4,6,8-11,13,16H,5,7,12,14-15H2,1-3H3,(H2,21,22,23)
InChIKeyGVBHSFKKOYLZHG-UHFFFAOYSA-N
XLogP2.37
TPSA53.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.49
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-methyl-1-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]-3-[(1-methylpyrrol-2-yl)methyl]guanidine;hydroiodide
CID 119155256
1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[1-(3-methoxyphenyl)piperidin-3-yl]-2-methylguanidine
CID 109405839
1-[1-(3-methoxyphenyl)piperidin-3-yl]-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 109395282
1-cyclohexyl-2-methyl-3-[(1-methylpyrrol-2-yl)methyl]guanidine
CID 119140036
1-(furan-2-ylmethyl)-3-[1-(3-methoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine;hydroiodide
CID 119150354
1-(isoquinolin-1-ylmethyl)-3-[1-(3-methoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine
CID 119150357
1-cyclohexyl-2-methyl-3-[(1-methylpyrrol-2-yl)methyl]guanidine;hydroiodide
CID 119140035
1-[1-(3-methoxyphenyl)piperidin-3-yl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide
CID 109405844
2-methyl-1-[(1-methylpyrrol-2-yl)methyl]-3-(1-phenylpiperidin-4-yl)guanidine
CID 119155049
1-[1-(3-methoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine
CID 119150327
2-amino-N-[1-(3-methoxyphenyl)piperidin-3-yl]acetamide
CID 119884236
N-[(3R)-1-(3-methoxyphenyl)piperidin-3-yl]cyclopropanecarboxamide
CID 53318242

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-methoxyphenyl)piperidin-3-yl]-2-methyl-3-[(1-methylpyrrol-2-yl)methyl]guanidine?
The IUPAC name of 1-[1-(3-methoxyphenyl)piperidin-3-yl]-2-methyl-3-[(1-methylpyrrol-2-yl)methyl]guanidine (CID 119155209) is 1-[1-(3-methoxyphenyl)piperidin-3-yl]-2-methyl-3-[(1-methylpyrrol-2-yl)methyl]guanidine.
What is the SMILES notation for 1-[1-(3-methoxyphenyl)piperidin-3-yl]-2-methyl-3-[(1-methylpyrrol-2-yl)methyl]guanidine?
The canonical SMILES for 1-[1-(3-methoxyphenyl)piperidin-3-yl]-2-methyl-3-[(1-methylpyrrol-2-yl)methyl]guanidine is C/N=C(\NCc1cccn1C)NC1CCCN(c2cccc(OC)c2)C1.
What is the InChIKey of 1-[1-(3-methoxyphenyl)piperidin-3-yl]-2-methyl-3-[(1-methylpyrrol-2-yl)methyl]guanidine?
The InChIKey is GVBHSFKKOYLZHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O/c1-21-20(22-14-18-9-6-11-24(18)2)23-16-7-5-12-25(15-16)17-8-4-10-19(13-17)26-3/h4,6,8-11,13,16H,5,7,12,14-15H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-[1-(3-methoxyphenyl)piperidin-3-yl]-2-methyl-3-[(1-methylpyrrol-2-yl)methyl]guanidine?
1-[1-(3-methoxyphenyl)piperidin-3-yl]-2-methyl-3-[(1-methylpyrrol-2-yl)methyl]guanidine has a molecular weight of 355.49 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-methoxyphenyl)piperidin-3-yl]-2-methyl-3-[(1-methylpyrrol-2-yl)methyl]guanidine is sourced from PubChem (CID 119155209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).