(2-ethylpiperazin-1-yl)-(3,7,7-trimethyl-1-phenyl-3-bicyclo[3.3.1]nonanyl)methanone

C25H38N2O — CID 142520069

IUPAC(2-ethylpiperazin-1-yl)-(3,7,7-trimethyl-1-phenyl-3-bicyclo[3.3.1]nonanyl)methanone
SMILESCCC1CNCCN1C(=O)C1(C)CC2CC(C)(C)CC(c3ccccc3)(C2)C1
InChIInChI=1S/C25H38N2O/c1-5-21-16-26-11-12-27(21)22(28)24(4)14-19-13-23(2,3)17-25(15-19,18-24)20-9-7-6-8-10-20/h6-10,19,21,26H,5,11-18H2,1-4H3
InChIKeyNLCANNYHSGTNBE-UHFFFAOYSA-N
MW382.59 g/mol
LogP4.76
Rot. Bonds3

About (2-ethylpiperazin-1-yl)-(3,7,7-trimethyl-1-phenyl-3-bicyclo[3.3.1]nonanyl)methanone

(2-ethylpiperazin-1-yl)-(3,7,7-trimethyl-1-phenyl-3-bicyclo[3.3.1]nonanyl)methanone (PubChem CID 142520069) has the molecular formula C25H38N2O and a molecular weight of 382.59 g/mol. Its IUPAC name is (2-ethylpiperazin-1-yl)-(3,7,7-trimethyl-1-phenyl-3-bicyclo[3.3.1]nonanyl)methanone.

Molecular Properties

Compound Name(2-ethylpiperazin-1-yl)-(3,7,7-trimethyl-1-phenyl-3-bicyclo[3.3.1]nonanyl)methanone
PubChem CID142520069
Molecular FormulaC25H38N2O
Molecular Weight382.59 g/mol
Exact Mass382.30
IUPAC Name(2-ethylpiperazin-1-yl)-(3,7,7-trimethyl-1-phenyl-3-bicyclo[3.3.1]nonanyl)methanone
SMILESCCC1CNCCN1C(=O)C1(C)CC2CC(C)(C)CC(c3ccccc3)(C2)C1
InChIInChI=1S/C25H38N2O/c1-5-21-16-26-11-12-27(21)22(28)24(4)14-19-13-23(2,3)17-25(15-19,18-24)20-9-7-6-8-10-20/h6-10,19,21,26H,5,11-18H2,1-4H3
InChIKeyNLCANNYHSGTNBE-UHFFFAOYSA-N
XLogP4.76
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.59
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2-ethylpiperazin-1-yl)-(3,7,7-trimethyl-1-phenyl-3-bicyclo[3.3.1]nonanyl)methanone?
The IUPAC name of (2-ethylpiperazin-1-yl)-(3,7,7-trimethyl-1-phenyl-3-bicyclo[3.3.1]nonanyl)methanone (CID 142520069) is (2-ethylpiperazin-1-yl)-(3,7,7-trimethyl-1-phenyl-3-bicyclo[3.3.1]nonanyl)methanone.
What is the SMILES notation for (2-ethylpiperazin-1-yl)-(3,7,7-trimethyl-1-phenyl-3-bicyclo[3.3.1]nonanyl)methanone?
The canonical SMILES for (2-ethylpiperazin-1-yl)-(3,7,7-trimethyl-1-phenyl-3-bicyclo[3.3.1]nonanyl)methanone is CCC1CNCCN1C(=O)C1(C)CC2CC(C)(C)CC(c3ccccc3)(C2)C1.
What is the InChIKey of (2-ethylpiperazin-1-yl)-(3,7,7-trimethyl-1-phenyl-3-bicyclo[3.3.1]nonanyl)methanone?
The InChIKey is NLCANNYHSGTNBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N2O/c1-5-21-16-26-11-12-27(21)22(28)24(4)14-19-13-23(2,3)17-25(15-19,18-24)20-9-7-6-8-10-20/h6-10,19,21,26H,5,11-18H2,1-4H3.
What are the key properties of (2-ethylpiperazin-1-yl)-(3,7,7-trimethyl-1-phenyl-3-bicyclo[3.3.1]nonanyl)methanone?
(2-ethylpiperazin-1-yl)-(3,7,7-trimethyl-1-phenyl-3-bicyclo[3.3.1]nonanyl)methanone has a molecular weight of 382.59 g/mol, XLogP of 4.76, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethylpiperazin-1-yl)-(3,7,7-trimethyl-1-phenyl-3-bicyclo[3.3.1]nonanyl)methanone is sourced from PubChem (CID 142520069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).