2-(3,4-dichlorophenyl)-1-[2-[(4-methylidenepiperidin-1-yl)methyl]piperidin-1-yl]ethanone

C20H26Cl2N2O — CID 15123226

IUPAC2-(3,4-dichlorophenyl)-1-[2-[(4-methylidenepiperidin-1-yl)methyl]piperidin-1-yl]ethanone
SMILESC=C1CCN(CC2CCCCN2C(=O)Cc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C20H26Cl2N2O/c1-15-7-10-23(11-8-15)14-17-4-2-3-9-24(17)20(25)13-16-5-6-18(21)19(22)12-16/h5-6,12,17H,1-4,7-11,13-14H2
InChIKeyXOTAHPXSQYXPAO-UHFFFAOYSA-N
MW381.35 g/mol
LogP4.57
Rot. Bonds4

About 2-(3,4-dichlorophenyl)-1-[2-[(4-methylidenepiperidin-1-yl)methyl]piperidin-1-yl]ethanone

2-(3,4-dichlorophenyl)-1-[2-[(4-methylidenepiperidin-1-yl)methyl]piperidin-1-yl]ethanone (PubChem CID 15123226) has the molecular formula C20H26Cl2N2O and a molecular weight of 381.35 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-1-[2-[(4-methylidenepiperidin-1-yl)methyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-1-[2-[(4-methylidenepiperidin-1-yl)methyl]piperidin-1-yl]ethanone
PubChem CID15123226
Molecular FormulaC20H26Cl2N2O
Molecular Weight381.35 g/mol
Exact Mass380.14
IUPAC Name2-(3,4-dichlorophenyl)-1-[2-[(4-methylidenepiperidin-1-yl)methyl]piperidin-1-yl]ethanone
SMILESC=C1CCN(CC2CCCCN2C(=O)Cc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C20H26Cl2N2O/c1-15-7-10-23(11-8-15)14-17-4-2-3-9-24(17)20(25)13-16-5-6-18(21)19(22)12-16/h5-6,12,17H,1-4,7-11,13-14H2
InChIKeyXOTAHPXSQYXPAO-UHFFFAOYSA-N
XLogP4.57
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.35
LogP ≤ 54.57
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 2-(3,4-dichlorophenyl)-1-[2-[(4-methylidenepiperidin-1-yl)methyl]piperidin-1-yl]ethanone?
The IUPAC name of 2-(3,4-dichlorophenyl)-1-[2-[(4-methylidenepiperidin-1-yl)methyl]piperidin-1-yl]ethanone (CID 15123226) is 2-(3,4-dichlorophenyl)-1-[2-[(4-methylidenepiperidin-1-yl)methyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-1-[2-[(4-methylidenepiperidin-1-yl)methyl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(3,4-dichlorophenyl)-1-[2-[(4-methylidenepiperidin-1-yl)methyl]piperidin-1-yl]ethanone is C=C1CCN(CC2CCCCN2C(=O)Cc2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-1-[2-[(4-methylidenepiperidin-1-yl)methyl]piperidin-1-yl]ethanone?
The InChIKey is XOTAHPXSQYXPAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26Cl2N2O/c1-15-7-10-23(11-8-15)14-17-4-2-3-9-24(17)20(25)13-16-5-6-18(21)19(22)12-16/h5-6,12,17H,1-4,7-11,13-14H2.
What are the key properties of 2-(3,4-dichlorophenyl)-1-[2-[(4-methylidenepiperidin-1-yl)methyl]piperidin-1-yl]ethanone?
2-(3,4-dichlorophenyl)-1-[2-[(4-methylidenepiperidin-1-yl)methyl]piperidin-1-yl]ethanone has a molecular weight of 381.35 g/mol, XLogP of 4.57, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-1-[2-[(4-methylidenepiperidin-1-yl)methyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 15123226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).