2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine

C20H30N4O — CID 111795707

IUPAC2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
SMILESC/N=C(\NCc1oc2ccccc2c1C)NC1CCN(C(C)C)CC1
InChIInChI=1S/C20H30N4O/c1-14(2)24-11-9-16(10-12-24)23-20(21-4)22-13-19-15(3)17-7-5-6-8-18(17)25-19/h5-8,14,16H,9-13H2,1-4H3,(H2,21,22,23)
InChIKeyYXMMMHVKCIGQBJ-UHFFFAOYSA-N
MW342.49 g/mol
LogP3.28
Rot. Bonds4

About 2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine

2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine (PubChem CID 111795707) has the molecular formula C20H30N4O and a molecular weight of 342.49 g/mol. Its IUPAC name is 2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
PubChem CID111795707
Molecular FormulaC20H30N4O
Molecular Weight342.49 g/mol
Exact Mass342.24
IUPAC Name2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
SMILESC/N=C(\NCc1oc2ccccc2c1C)NC1CCN(C(C)C)CC1
InChIInChI=1S/C20H30N4O/c1-14(2)24-11-9-16(10-12-24)23-20(21-4)22-13-19-15(3)17-7-5-6-8-18(17)25-19/h5-8,14,16H,9-13H2,1-4H3,(H2,21,22,23)
InChIKeyYXMMMHVKCIGQBJ-UHFFFAOYSA-N
XLogP3.28
TPSA52.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.49
LogP ≤ 53.28
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-(1-benzylpiperidin-4-yl)-3-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methylguanidine
CID 110985784
1-[[2-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111755326
1-[[2-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111755327
2-methyl-1-[(6-methyl-2-pyridinyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111318828
2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111603464
1-[[2-(ethoxymethyl)phenyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111318410
2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111603060
2-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111318557
2-methyl-1-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111318699
1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine
CID 111603131
2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]-N-phenylacetamide
CID 111316874
2-methyl-1-[2-methyl-2-(2-methylphenyl)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111318474

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
The IUPAC name of 2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine (CID 111795707) is 2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine.
What is the SMILES notation for 2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
The canonical SMILES for 2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine is C/N=C(\NCc1oc2ccccc2c1C)NC1CCN(C(C)C)CC1.
What is the InChIKey of 2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
The InChIKey is YXMMMHVKCIGQBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O/c1-14(2)24-11-9-16(10-12-24)23-20(21-4)22-13-19-15(3)17-7-5-6-8-18(17)25-19/h5-8,14,16H,9-13H2,1-4H3,(H2,21,22,23).
What are the key properties of 2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine has a molecular weight of 342.49 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine is sourced from PubChem (CID 111795707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).