(3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl)-(4-phenylpiperazin-1-yl)methanone

C21H28N2O — CID 2981468

IUPAC(3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl)-(4-phenylpiperazin-1-yl)methanone
SMILESC=C1C2(C(=O)N3CCN(c4ccccc4)CC3)CCC(C2)C1(C)C
InChIInChI=1S/C21H28N2O/c1-16-20(2,3)17-9-10-21(16,15-17)19(24)23-13-11-22(12-14-23)18-7-5-4-6-8-18/h4-8,17H,1,9-15H2,2-3H3
InChIKeyFQCZJYGCHWWGKJ-UHFFFAOYSA-N
MW324.47 g/mol
LogP3.72
Rot. Bonds2

About (3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl)-(4-phenylpiperazin-1-yl)methanone

(3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl)-(4-phenylpiperazin-1-yl)methanone (PubChem CID 2981468) has the molecular formula C21H28N2O and a molecular weight of 324.47 g/mol. Its IUPAC name is (3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl)-(4-phenylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl)-(4-phenylpiperazin-1-yl)methanone
PubChem CID2981468
Molecular FormulaC21H28N2O
Molecular Weight324.47 g/mol
Exact Mass324.22
IUPAC Name(3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl)-(4-phenylpiperazin-1-yl)methanone
SMILESC=C1C2(C(=O)N3CCN(c4ccccc4)CC3)CCC(C2)C1(C)C
InChIInChI=1S/C21H28N2O/c1-16-20(2,3)17-9-10-21(16,15-17)19(24)23-13-11-22(12-14-23)18-7-5-4-6-8-18/h4-8,17H,1,9-15H2,2-3H3
InChIKeyFQCZJYGCHWWGKJ-UHFFFAOYSA-N
XLogP3.72
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl)-(4-phenylpiperazin-1-yl)methanone?
The IUPAC name of (3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl)-(4-phenylpiperazin-1-yl)methanone (CID 2981468) is (3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl)-(4-phenylpiperazin-1-yl)methanone.
What is the SMILES notation for (3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl)-(4-phenylpiperazin-1-yl)methanone?
The canonical SMILES for (3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl)-(4-phenylpiperazin-1-yl)methanone is C=C1C2(C(=O)N3CCN(c4ccccc4)CC3)CCC(C2)C1(C)C.
What is the InChIKey of (3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl)-(4-phenylpiperazin-1-yl)methanone?
The InChIKey is FQCZJYGCHWWGKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O/c1-16-20(2,3)17-9-10-21(16,15-17)19(24)23-13-11-22(12-14-23)18-7-5-4-6-8-18/h4-8,17H,1,9-15H2,2-3H3.
What are the key properties of (3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl)-(4-phenylpiperazin-1-yl)methanone?
(3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl)-(4-phenylpiperazin-1-yl)methanone has a molecular weight of 324.47 g/mol, XLogP of 3.72, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl)-(4-phenylpiperazin-1-yl)methanone is sourced from PubChem (CID 2981468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).