1-(furan-2-ylmethyl)-2-methyl-3-[[(2R,3S)-1-methyl-2-(2-methylpyrazol-3-yl)piperidin-3-yl]methyl]guanidine

C18H28N6O — CID 120972939

IUPAC1-(furan-2-ylmethyl)-2-methyl-3-[[(2R,3S)-1-methyl-2-(2-methylpyrazol-3-yl)piperidin-3-yl]methyl]guanidine
SMILESC/N=C(\NCc1ccco1)NC[C@@H]1CCCN(C)[C@H]1c1ccnn1C
InChIInChI=1S/C18H28N6O/c1-19-18(21-13-15-7-5-11-25-15)20-12-14-6-4-10-23(2)17(14)16-8-9-22-24(16)3/h5,7-9,11,14,17H,4,6,10,12-13H2,1-3H3,(H2,19,20,21)/t14-,17+/m0/s1
InChIKeyNBNVUJSUFRPNKY-WMLDXEAASA-N
MW344.46 g/mol
LogP1.76
Rot. Bonds5

About 1-(furan-2-ylmethyl)-2-methyl-3-[[(2R,3S)-1-methyl-2-(2-methylpyrazol-3-yl)piperidin-3-yl]methyl]guanidine

1-(furan-2-ylmethyl)-2-methyl-3-[[(2R,3S)-1-methyl-2-(2-methylpyrazol-3-yl)piperidin-3-yl]methyl]guanidine (PubChem CID 120972939) has the molecular formula C18H28N6O and a molecular weight of 344.46 g/mol. Its IUPAC name is 1-(furan-2-ylmethyl)-2-methyl-3-[[(2R,3S)-1-methyl-2-(2-methylpyrazol-3-yl)piperidin-3-yl]methyl]guanidine.

Molecular Properties

Compound Name1-(furan-2-ylmethyl)-2-methyl-3-[[(2R,3S)-1-methyl-2-(2-methylpyrazol-3-yl)piperidin-3-yl]methyl]guanidine
PubChem CID120972939
Molecular FormulaC18H28N6O
Molecular Weight344.46 g/mol
Exact Mass344.23
IUPAC Name1-(furan-2-ylmethyl)-2-methyl-3-[[(2R,3S)-1-methyl-2-(2-methylpyrazol-3-yl)piperidin-3-yl]methyl]guanidine
SMILESC/N=C(\NCc1ccco1)NC[C@@H]1CCCN(C)[C@H]1c1ccnn1C
InChIInChI=1S/C18H28N6O/c1-19-18(21-13-15-7-5-11-25-15)20-12-14-6-4-10-23(2)17(14)16-8-9-22-24(16)3/h5,7-9,11,14,17H,4,6,10,12-13H2,1-3H3,(H2,19,20,21)/t14-,17+/m0/s1
InChIKeyNBNVUJSUFRPNKY-WMLDXEAASA-N
XLogP1.76
TPSA70.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 51.76
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-(furan-2-ylmethyl)-3-[(2-methoxycyclopentyl)methyl]-2-methylguanidine
CID 86782106
N-[[(2R,3S)-1-methyl-2-(2-methylpyrazol-3-yl)piperidin-3-yl]methyl]-1,2-oxazole-3-carboxamide
CID 128989331
N-[[(2R,3S)-1-methyl-2-(2-methylpyrazol-3-yl)piperidin-3-yl]methyl]-2-pyridin-3-ylacetamide
CID 154793435
2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine
CID 111956101
2-cyano-N-[[(2R,3S)-1-methyl-2-(2-methylpyrazol-3-yl)piperidin-3-yl]methyl]pyridine-4-carboxamide
CID 128984602
2-cyclohexyloxy-N-[[(2R,3S)-1-methyl-2-(2-methylpyrazol-3-yl)piperidin-3-yl]methyl]acetamide
CID 128989291
2-(3-methoxyphenyl)-N-[[(2R,3S)-1-methyl-2-(2-methylpyrazol-3-yl)piperidin-3-yl]methyl]acetamide
CID 128984529
2-ethoxy-N-[[(2R,3S)-1-methyl-2-(2-methylpyrazol-3-yl)piperidin-3-yl]methyl]benzamide
CID 128989481
1-(furan-2-ylmethyl)-2-methyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 110934528
5-[[[N-(furan-2-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide
CID 120662694
1-(furan-2-ylmethyl)-2-methyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine;hydroiodide
CID 110934822
1-(1-benzofuran-2-ylmethyl)-2-methyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111666449

Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-ylmethyl)-2-methyl-3-[[(2R,3S)-1-methyl-2-(2-methylpyrazol-3-yl)piperidin-3-yl]methyl]guanidine?
The IUPAC name of 1-(furan-2-ylmethyl)-2-methyl-3-[[(2R,3S)-1-methyl-2-(2-methylpyrazol-3-yl)piperidin-3-yl]methyl]guanidine (CID 120972939) is 1-(furan-2-ylmethyl)-2-methyl-3-[[(2R,3S)-1-methyl-2-(2-methylpyrazol-3-yl)piperidin-3-yl]methyl]guanidine.
What is the SMILES notation for 1-(furan-2-ylmethyl)-2-methyl-3-[[(2R,3S)-1-methyl-2-(2-methylpyrazol-3-yl)piperidin-3-yl]methyl]guanidine?
The canonical SMILES for 1-(furan-2-ylmethyl)-2-methyl-3-[[(2R,3S)-1-methyl-2-(2-methylpyrazol-3-yl)piperidin-3-yl]methyl]guanidine is C/N=C(\NCc1ccco1)NC[C@@H]1CCCN(C)[C@H]1c1ccnn1C.
What is the InChIKey of 1-(furan-2-ylmethyl)-2-methyl-3-[[(2R,3S)-1-methyl-2-(2-methylpyrazol-3-yl)piperidin-3-yl]methyl]guanidine?
The InChIKey is NBNVUJSUFRPNKY-WMLDXEAASA-N. The full InChI is InChI=1S/C18H28N6O/c1-19-18(21-13-15-7-5-11-25-15)20-12-14-6-4-10-23(2)17(14)16-8-9-22-24(16)3/h5,7-9,11,14,17H,4,6,10,12-13H2,1-3H3,(H2,19,20,21)/t14-,17+/m0/s1.
What are the key properties of 1-(furan-2-ylmethyl)-2-methyl-3-[[(2R,3S)-1-methyl-2-(2-methylpyrazol-3-yl)piperidin-3-yl]methyl]guanidine?
1-(furan-2-ylmethyl)-2-methyl-3-[[(2R,3S)-1-methyl-2-(2-methylpyrazol-3-yl)piperidin-3-yl]methyl]guanidine has a molecular weight of 344.46 g/mol, XLogP of 1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-ylmethyl)-2-methyl-3-[[(2R,3S)-1-methyl-2-(2-methylpyrazol-3-yl)piperidin-3-yl]methyl]guanidine is sourced from PubChem (CID 120972939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).