1-(4-chlorophenyl)-4-[4-(methylaminomethyl)piperidin-1-yl]butane-1,4-dione

C17H23ClN2O2 — CID 119545582

IUPAC1-(4-chlorophenyl)-4-[4-(methylaminomethyl)piperidin-1-yl]butane-1,4-dione
SMILESCNCC1CCN(C(=O)CCC(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H23ClN2O2/c1-19-12-13-8-10-20(11-9-13)17(22)7-6-16(21)14-2-4-15(18)5-3-14/h2-5,13,19H,6-12H2,1H3
InChIKeyRYFVYBLYIMSATN-UHFFFAOYSA-N
MW322.84 g/mol
LogP2.76
Rot. Bonds6

About 1-(4-chlorophenyl)-4-[4-(methylaminomethyl)piperidin-1-yl]butane-1,4-dione

1-(4-chlorophenyl)-4-[4-(methylaminomethyl)piperidin-1-yl]butane-1,4-dione (PubChem CID 119545582) has the molecular formula C17H23ClN2O2 and a molecular weight of 322.84 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-4-[4-(methylaminomethyl)piperidin-1-yl]butane-1,4-dione.

Molecular Properties

Compound Name1-(4-chlorophenyl)-4-[4-(methylaminomethyl)piperidin-1-yl]butane-1,4-dione
PubChem CID119545582
Molecular FormulaC17H23ClN2O2
Molecular Weight322.84 g/mol
Exact Mass322.14
IUPAC Name1-(4-chlorophenyl)-4-[4-(methylaminomethyl)piperidin-1-yl]butane-1,4-dione
SMILESCNCC1CCN(C(=O)CCC(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H23ClN2O2/c1-19-12-13-8-10-20(11-9-13)17(22)7-6-16(21)14-2-4-15(18)5-3-14/h2-5,13,19H,6-12H2,1H3
InChIKeyRYFVYBLYIMSATN-UHFFFAOYSA-N
XLogP2.76
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.84
LogP ≤ 52.76
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-chlorophenyl)-2-[2-[4-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]sulfanylethanone
CID 119544121
1-[4-(ethylaminomethyl)piperidin-1-yl]-4-(4-methylphenyl)butane-1,4-dione
CID 119646425
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one
CID 119543211
1-(2,5-dimethylphenyl)-4-[4-(methylaminomethyl)piperidin-1-yl]butane-1,4-dione
CID 119544950
1-(4-chlorophenyl)-4-piperazin-1-ylbutane-1,4-dione;hydrochloride
CID 119402634
2-(4-chlorophenoxy)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 63263451
N-[1-[4-(4-chlorophenyl)-4-oxobutanoyl]piperidin-4-yl]-2-methylbenzamide
CID 39512668
3-(4-chlorophenyl)-1-[4-(ethylaminomethyl)piperidin-1-yl]propan-1-one
CID 119644784
3-(4-chlorophenyl)-N-[1-[4-(4-methylphenyl)-4-oxobutanoyl]piperidin-4-yl]propanamide
CID 108556580
N-[1-(4-chlorophenyl)-3-[4-(methylaminomethyl)piperidin-1-yl]-3-oxopropyl]acetamide;hydrochloride
CID 119545597

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-4-[4-(methylaminomethyl)piperidin-1-yl]butane-1,4-dione?
The IUPAC name of 1-(4-chlorophenyl)-4-[4-(methylaminomethyl)piperidin-1-yl]butane-1,4-dione (CID 119545582) is 1-(4-chlorophenyl)-4-[4-(methylaminomethyl)piperidin-1-yl]butane-1,4-dione.
What is the SMILES notation for 1-(4-chlorophenyl)-4-[4-(methylaminomethyl)piperidin-1-yl]butane-1,4-dione?
The canonical SMILES for 1-(4-chlorophenyl)-4-[4-(methylaminomethyl)piperidin-1-yl]butane-1,4-dione is CNCC1CCN(C(=O)CCC(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-(4-chlorophenyl)-4-[4-(methylaminomethyl)piperidin-1-yl]butane-1,4-dione?
The InChIKey is RYFVYBLYIMSATN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2O2/c1-19-12-13-8-10-20(11-9-13)17(22)7-6-16(21)14-2-4-15(18)5-3-14/h2-5,13,19H,6-12H2,1H3.
What are the key properties of 1-(4-chlorophenyl)-4-[4-(methylaminomethyl)piperidin-1-yl]butane-1,4-dione?
1-(4-chlorophenyl)-4-[4-(methylaminomethyl)piperidin-1-yl]butane-1,4-dione has a molecular weight of 322.84 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-4-[4-(methylaminomethyl)piperidin-1-yl]butane-1,4-dione is sourced from PubChem (CID 119545582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).