2-methyl-4-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)benzonitrile

C21H20N2O2 — CID 90350317

IUPAC2-methyl-4-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)benzonitrile
SMILESCc1cc(C(=O)N2CCC3(CC2)OCc2ccccc23)ccc1C#N
InChIInChI=1S/C21H20N2O2/c1-15-12-16(6-7-17(15)13-22)20(24)23-10-8-21(9-11-23)19-5-3-2-4-18(19)14-25-21/h2-7,12H,8-11,14H2,1H3
InChIKeyACKHAKRMNOTEKV-UHFFFAOYSA-N
MW332.40 g/mol
LogP3.53
Rot. Bonds1

About 2-methyl-4-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)benzonitrile

2-methyl-4-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)benzonitrile (PubChem CID 90350317) has the molecular formula C21H20N2O2 and a molecular weight of 332.40 g/mol. Its IUPAC name is 2-methyl-4-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)benzonitrile.

Molecular Properties

Compound Name2-methyl-4-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)benzonitrile
PubChem CID90350317
Molecular FormulaC21H20N2O2
Molecular Weight332.40 g/mol
Exact Mass332.15
IUPAC Name2-methyl-4-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)benzonitrile
SMILESCc1cc(C(=O)N2CCC3(CC2)OCc2ccccc23)ccc1C#N
InChIInChI=1S/C21H20N2O2/c1-15-12-16(6-7-17(15)13-22)20(24)23-10-8-21(9-11-23)19-5-3-2-4-18(19)14-25-21/h2-7,12H,8-11,14H2,1H3
InChIKeyACKHAKRMNOTEKV-UHFFFAOYSA-N
XLogP3.53
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-fluoro-3-methylphenyl)-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone
CID 154839329
[4-(2-methylphenyl)phenyl]-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone
CID 78322224
[4-(dimethylamino)phenyl]-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone
CID 78322536
(4-amino-3-nitrophenyl)-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone
CID 90349955
N-[4-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)phenyl]cyclopropanecarboxamide
CID 90350182
1-benzothiophen-2-yl(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methanone
CID 25210797
4-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-2-methylbenzonitrile
CID 58551090
2-[6-chloro-3-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)indol-1-yl]propanenitrile
CID 15952033
N-[3-(spiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-carbonyl)phenyl]propanamide
CID 126795764
1'-[4-methyl-3-[1-(piperidin-4-ylamino)ethenylamino]benzoyl]spiro[3H-2-benzofuran-1,4'-piperidine]-5-carbonitrile
CID 126514776
(5-chloro-6-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-3-pyridinyl)-pyrrolidin-1-ylmethanone
CID 10046387
1,3-benzodioxol-4-yl(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methanone
CID 24959191

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)benzonitrile?
The IUPAC name of 2-methyl-4-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)benzonitrile (CID 90350317) is 2-methyl-4-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)benzonitrile.
What is the SMILES notation for 2-methyl-4-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)benzonitrile?
The canonical SMILES for 2-methyl-4-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)benzonitrile is Cc1cc(C(=O)N2CCC3(CC2)OCc2ccccc23)ccc1C#N.
What is the InChIKey of 2-methyl-4-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)benzonitrile?
The InChIKey is ACKHAKRMNOTEKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O2/c1-15-12-16(6-7-17(15)13-22)20(24)23-10-8-21(9-11-23)19-5-3-2-4-18(19)14-25-21/h2-7,12H,8-11,14H2,1H3.
What are the key properties of 2-methyl-4-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)benzonitrile?
2-methyl-4-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)benzonitrile has a molecular weight of 332.40 g/mol, XLogP of 3.53, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)benzonitrile is sourced from PubChem (CID 90350317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).