[4-(3,3-dimethylbutyl)piperidin-4-yl]-(1H-inden-2-yl)methanone

C21H29NO — CID 158796337

IUPAC[4-(3,3-dimethylbutyl)piperidin-4-yl]-(1H-inden-2-yl)methanone
SMILESCC(C)(C)CCC1(C(=O)C2=Cc3ccccc3C2)CCNCC1
InChIInChI=1S/C21H29NO/c1-20(2,3)8-9-21(10-12-22-13-11-21)19(23)18-14-16-6-4-5-7-17(16)15-18/h4-7,14,22H,8-13,15H2,1-3H3
InChIKeyISXGKVMWTNKLPN-UHFFFAOYSA-N
MW311.47 g/mol
LogP4.39
Rot. Bonds4

About [4-(3,3-dimethylbutyl)piperidin-4-yl]-(1H-inden-2-yl)methanone

[4-(3,3-dimethylbutyl)piperidin-4-yl]-(1H-inden-2-yl)methanone (PubChem CID 158796337) has the molecular formula C21H29NO and a molecular weight of 311.47 g/mol. Its IUPAC name is [4-(3,3-dimethylbutyl)piperidin-4-yl]-(1H-inden-2-yl)methanone.

Molecular Properties

Compound Name[4-(3,3-dimethylbutyl)piperidin-4-yl]-(1H-inden-2-yl)methanone
PubChem CID158796337
Molecular FormulaC21H29NO
Molecular Weight311.47 g/mol
Exact Mass311.22
IUPAC Name[4-(3,3-dimethylbutyl)piperidin-4-yl]-(1H-inden-2-yl)methanone
SMILESCC(C)(C)CCC1(C(=O)C2=Cc3ccccc3C2)CCNCC1
InChIInChI=1S/C21H29NO/c1-20(2,3)8-9-21(10-12-22-13-11-21)19(23)18-14-16-6-4-5-7-17(16)15-18/h4-7,14,22H,8-13,15H2,1-3H3
InChIKeyISXGKVMWTNKLPN-UHFFFAOYSA-N
XLogP4.39
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.47
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [4-(3,3-dimethylbutyl)piperidin-4-yl]-(1H-inden-2-yl)methanone?
The IUPAC name of [4-(3,3-dimethylbutyl)piperidin-4-yl]-(1H-inden-2-yl)methanone (CID 158796337) is [4-(3,3-dimethylbutyl)piperidin-4-yl]-(1H-inden-2-yl)methanone.
What is the SMILES notation for [4-(3,3-dimethylbutyl)piperidin-4-yl]-(1H-inden-2-yl)methanone?
The canonical SMILES for [4-(3,3-dimethylbutyl)piperidin-4-yl]-(1H-inden-2-yl)methanone is CC(C)(C)CCC1(C(=O)C2=Cc3ccccc3C2)CCNCC1.
What is the InChIKey of [4-(3,3-dimethylbutyl)piperidin-4-yl]-(1H-inden-2-yl)methanone?
The InChIKey is ISXGKVMWTNKLPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO/c1-20(2,3)8-9-21(10-12-22-13-11-21)19(23)18-14-16-6-4-5-7-17(16)15-18/h4-7,14,22H,8-13,15H2,1-3H3.
What are the key properties of [4-(3,3-dimethylbutyl)piperidin-4-yl]-(1H-inden-2-yl)methanone?
[4-(3,3-dimethylbutyl)piperidin-4-yl]-(1H-inden-2-yl)methanone has a molecular weight of 311.47 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,3-dimethylbutyl)piperidin-4-yl]-(1H-inden-2-yl)methanone is sourced from PubChem (CID 158796337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).