1-[4-(ethylaminomethyl)piperidin-1-yl]-4-(4-methylphenyl)butane-1,4-dione

C19H28N2O2 — CID 119646425

IUPAC1-[4-(ethylaminomethyl)piperidin-1-yl]-4-(4-methylphenyl)butane-1,4-dione
SMILESCCNCC1CCN(C(=O)CCC(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C19H28N2O2/c1-3-20-14-16-10-12-21(13-11-16)19(23)9-8-18(22)17-6-4-15(2)5-7-17/h4-7,16,20H,3,8-14H2,1-2H3
InChIKeyHJEGJCBJKUAFBW-UHFFFAOYSA-N
MW316.44 g/mol
LogP2.81
Rot. Bonds7

About 1-[4-(ethylaminomethyl)piperidin-1-yl]-4-(4-methylphenyl)butane-1,4-dione

1-[4-(ethylaminomethyl)piperidin-1-yl]-4-(4-methylphenyl)butane-1,4-dione (PubChem CID 119646425) has the molecular formula C19H28N2O2 and a molecular weight of 316.44 g/mol. Its IUPAC name is 1-[4-(ethylaminomethyl)piperidin-1-yl]-4-(4-methylphenyl)butane-1,4-dione.

Molecular Properties

Compound Name1-[4-(ethylaminomethyl)piperidin-1-yl]-4-(4-methylphenyl)butane-1,4-dione
PubChem CID119646425
Molecular FormulaC19H28N2O2
Molecular Weight316.44 g/mol
Exact Mass316.22
IUPAC Name1-[4-(ethylaminomethyl)piperidin-1-yl]-4-(4-methylphenyl)butane-1,4-dione
SMILESCCNCC1CCN(C(=O)CCC(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C19H28N2O2/c1-3-20-14-16-10-12-21(13-11-16)19(23)9-8-18(22)17-6-4-15(2)5-7-17/h4-7,16,20H,3,8-14H2,1-2H3
InChIKeyHJEGJCBJKUAFBW-UHFFFAOYSA-N
XLogP2.81
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(methylaminomethyl)piperidin-1-yl]-4-(4-methylphenyl)butane-1,4-dione
CID 119544944
1-[4-(methylaminomethyl)piperidin-1-yl]-4-(4-methylphenyl)butane-1,4-dione;hydrochloride
CID 119544943
1-[4-(ethylaminomethyl)piperidin-1-yl]-4-(4-methylphenyl)butan-1-one
CID 119647608
1-[4-(ethylaminomethyl)piperidin-1-yl]-5-(4-methylphenyl)pentan-1-one
CID 119645010
N-[1-[4-(4-methylphenyl)-4-oxobutanoyl]piperidin-4-yl]propanamide
CID 108556085
1-(4-chlorophenyl)-4-[4-(methylaminomethyl)piperidin-1-yl]butane-1,4-dione
CID 119545582
1-(4-methylphenyl)-4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]butane-1,4-dione
CID 110304847
1-(azepan-1-yl)-4-(4-methylphenyl)butane-1,4-dione
CID 2097562
1-(2,5-dimethylthiophen-3-yl)-4-[4-(ethylaminomethyl)piperidin-1-yl]butane-1,4-dione;hydrochloride
CID 119645963
1-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-4-(4-methylphenyl)butane-1,4-dione
CID 55465062
1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(4-methylphenyl)pentan-1-one
CID 119644558
3-methoxy-N-[1-[4-(4-methylphenyl)-4-oxobutanoyl]piperidin-4-yl]propanamide
CID 108556176

Frequently Asked Questions

What is the IUPAC name of 1-[4-(ethylaminomethyl)piperidin-1-yl]-4-(4-methylphenyl)butane-1,4-dione?
The IUPAC name of 1-[4-(ethylaminomethyl)piperidin-1-yl]-4-(4-methylphenyl)butane-1,4-dione (CID 119646425) is 1-[4-(ethylaminomethyl)piperidin-1-yl]-4-(4-methylphenyl)butane-1,4-dione.
What is the SMILES notation for 1-[4-(ethylaminomethyl)piperidin-1-yl]-4-(4-methylphenyl)butane-1,4-dione?
The canonical SMILES for 1-[4-(ethylaminomethyl)piperidin-1-yl]-4-(4-methylphenyl)butane-1,4-dione is CCNCC1CCN(C(=O)CCC(=O)c2ccc(C)cc2)CC1.
What is the InChIKey of 1-[4-(ethylaminomethyl)piperidin-1-yl]-4-(4-methylphenyl)butane-1,4-dione?
The InChIKey is HJEGJCBJKUAFBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O2/c1-3-20-14-16-10-12-21(13-11-16)19(23)9-8-18(22)17-6-4-15(2)5-7-17/h4-7,16,20H,3,8-14H2,1-2H3.
What are the key properties of 1-[4-(ethylaminomethyl)piperidin-1-yl]-4-(4-methylphenyl)butane-1,4-dione?
1-[4-(ethylaminomethyl)piperidin-1-yl]-4-(4-methylphenyl)butane-1,4-dione has a molecular weight of 316.44 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(ethylaminomethyl)piperidin-1-yl]-4-(4-methylphenyl)butane-1,4-dione is sourced from PubChem (CID 119646425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).