1-(4-chloro-3-methylpiperidin-1-yl)-4-phenylbutan-1-one

C16H22ClNO — CID 114683070

IUPAC1-(4-chloro-3-methylpiperidin-1-yl)-4-phenylbutan-1-one
SMILESCC1CN(C(=O)CCCc2ccccc2)CCC1Cl
InChIInChI=1S/C16H22ClNO/c1-13-12-18(11-10-15(13)17)16(19)9-5-8-14-6-3-2-4-7-14/h2-4,6-7,13,15H,5,8-12H2,1H3
InChIKeyHNSHKPCENIWDEC-UHFFFAOYSA-N
MW279.81 g/mol
LogP3.49
Rot. Bonds4

About 1-(4-chloro-3-methylpiperidin-1-yl)-4-phenylbutan-1-one

1-(4-chloro-3-methylpiperidin-1-yl)-4-phenylbutan-1-one (PubChem CID 114683070) has the molecular formula C16H22ClNO and a molecular weight of 279.81 g/mol. Its IUPAC name is 1-(4-chloro-3-methylpiperidin-1-yl)-4-phenylbutan-1-one.

Molecular Properties

Compound Name1-(4-chloro-3-methylpiperidin-1-yl)-4-phenylbutan-1-one
PubChem CID114683070
Molecular FormulaC16H22ClNO
Molecular Weight279.81 g/mol
Exact Mass279.14
IUPAC Name1-(4-chloro-3-methylpiperidin-1-yl)-4-phenylbutan-1-one
SMILESCC1CN(C(=O)CCCc2ccccc2)CCC1Cl
InChIInChI=1S/C16H22ClNO/c1-13-12-18(11-10-15(13)17)16(19)9-5-8-14-6-3-2-4-7-14/h2-4,6-7,13,15H,5,8-12H2,1H3
InChIKeyHNSHKPCENIWDEC-UHFFFAOYSA-N
XLogP3.49
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.81
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-(4-methylpiperidin-1-yl)-4-phenylbutan-1-one
CID 1122148
1-[4-(ethylamino)-3-methylpiperidin-1-yl]-4-phenylbutan-1-one
CID 114498565
1-(3-hydroxy-4-methylpiperidin-1-yl)-3-phenylpropan-1-one
CID 103900621
1-(4-chloro-3-methylpiperidin-1-yl)-3-(2-methylphenyl)propan-1-one
CID 114683007
1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-phenylbutan-1-one
CID 807657
1-(4-phenylbutanoyl)piperidine-3-carboxylic acid
CID 43119516
1-[3-(methylamino)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 81425109
1-[2-(chloromethyl)-6-methylmorpholin-4-yl]-4-phenylbutan-1-one
CID 102937338
1-(4-chloro-3-methylpiperidin-1-yl)-2-naphthalen-2-ylethanone
CID 114682890
1-[3-(2-chloroethyl)piperidin-1-yl]-4-phenylbutan-1-one
CID 63396050
1-(3-aminoazetidin-1-yl)-4-phenylbutan-1-one
CID 63753831
1-[(2R,3aS,7aS)-2-methyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-3-phenylpropan-1-one
CID 97392673

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-methylpiperidin-1-yl)-4-phenylbutan-1-one?
The IUPAC name of 1-(4-chloro-3-methylpiperidin-1-yl)-4-phenylbutan-1-one (CID 114683070) is 1-(4-chloro-3-methylpiperidin-1-yl)-4-phenylbutan-1-one.
What is the SMILES notation for 1-(4-chloro-3-methylpiperidin-1-yl)-4-phenylbutan-1-one?
The canonical SMILES for 1-(4-chloro-3-methylpiperidin-1-yl)-4-phenylbutan-1-one is CC1CN(C(=O)CCCc2ccccc2)CCC1Cl.
What is the InChIKey of 1-(4-chloro-3-methylpiperidin-1-yl)-4-phenylbutan-1-one?
The InChIKey is HNSHKPCENIWDEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO/c1-13-12-18(11-10-15(13)17)16(19)9-5-8-14-6-3-2-4-7-14/h2-4,6-7,13,15H,5,8-12H2,1H3.
What are the key properties of 1-(4-chloro-3-methylpiperidin-1-yl)-4-phenylbutan-1-one?
1-(4-chloro-3-methylpiperidin-1-yl)-4-phenylbutan-1-one has a molecular weight of 279.81 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-methylpiperidin-1-yl)-4-phenylbutan-1-one is sourced from PubChem (CID 114683070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).