N'-[(3-methyl-1-benzofuran-2-yl)methyl]piperidine-1-carboximidamide

C16H21N3O — CID 111814282

IUPACN'-[(3-methyl-1-benzofuran-2-yl)methyl]piperidine-1-carboximidamide
SMILESCc1c(C/N=C(\N)N2CCCCC2)oc2ccccc12
InChIInChI=1S/C16H21N3O/c1-12-13-7-3-4-8-14(13)20-15(12)11-18-16(17)19-9-5-2-6-10-19/h3-4,7-8H,2,5-6,9-11H2,1H3,(H2,17,18)
InChIKeyQWZZDKPPCDZOLY-UHFFFAOYSA-N
MW271.36 g/mol
LogP3.04
Rot. Bonds2

About N'-[(3-methyl-1-benzofuran-2-yl)methyl]piperidine-1-carboximidamide

N'-[(3-methyl-1-benzofuran-2-yl)methyl]piperidine-1-carboximidamide (PubChem CID 111814282) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is N'-[(3-methyl-1-benzofuran-2-yl)methyl]piperidine-1-carboximidamide.

Molecular Properties

Compound NameN'-[(3-methyl-1-benzofuran-2-yl)methyl]piperidine-1-carboximidamide
PubChem CID111814282
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC NameN'-[(3-methyl-1-benzofuran-2-yl)methyl]piperidine-1-carboximidamide
SMILESCc1c(C/N=C(\N)N2CCCCC2)oc2ccccc12
InChIInChI=1S/C16H21N3O/c1-12-13-7-3-4-8-14(13)20-15(12)11-18-16(17)19-9-5-2-6-10-19/h3-4,7-8H,2,5-6,9-11H2,1H3,(H2,17,18)
InChIKeyQWZZDKPPCDZOLY-UHFFFAOYSA-N
XLogP3.04
TPSA54.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[(3-methyl-1-benzofuran-2-yl)methyl]piperidine-1-carboximidamide?
The IUPAC name of N'-[(3-methyl-1-benzofuran-2-yl)methyl]piperidine-1-carboximidamide (CID 111814282) is N'-[(3-methyl-1-benzofuran-2-yl)methyl]piperidine-1-carboximidamide.
What is the SMILES notation for N'-[(3-methyl-1-benzofuran-2-yl)methyl]piperidine-1-carboximidamide?
The canonical SMILES for N'-[(3-methyl-1-benzofuran-2-yl)methyl]piperidine-1-carboximidamide is Cc1c(C/N=C(\N)N2CCCCC2)oc2ccccc12.
What is the InChIKey of N'-[(3-methyl-1-benzofuran-2-yl)methyl]piperidine-1-carboximidamide?
The InChIKey is QWZZDKPPCDZOLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-12-13-7-3-4-8-14(13)20-15(12)11-18-16(17)19-9-5-2-6-10-19/h3-4,7-8H,2,5-6,9-11H2,1H3,(H2,17,18).
What are the key properties of N'-[(3-methyl-1-benzofuran-2-yl)methyl]piperidine-1-carboximidamide?
N'-[(3-methyl-1-benzofuran-2-yl)methyl]piperidine-1-carboximidamide has a molecular weight of 271.36 g/mol, XLogP of 3.04, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3-methyl-1-benzofuran-2-yl)methyl]piperidine-1-carboximidamide is sourced from PubChem (CID 111814282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).