1-(4-chloro-3-methylpiperidin-1-yl)-2-naphthalen-2-ylethanone

C18H20ClNO — CID 114682890

IUPAC1-(4-chloro-3-methylpiperidin-1-yl)-2-naphthalen-2-ylethanone
SMILESCC1CN(C(=O)Cc2ccc3ccccc3c2)CCC1Cl
InChIInChI=1S/C18H20ClNO/c1-13-12-20(9-8-17(13)19)18(21)11-14-6-7-15-4-2-3-5-16(15)10-14/h2-7,10,13,17H,8-9,11-12H2,1H3
InChIKeyMHRYOSZMKCSLAW-UHFFFAOYSA-N
MW301.82 g/mol
LogP3.86
Rot. Bonds2

About 1-(4-chloro-3-methylpiperidin-1-yl)-2-naphthalen-2-ylethanone

1-(4-chloro-3-methylpiperidin-1-yl)-2-naphthalen-2-ylethanone (PubChem CID 114682890) has the molecular formula C18H20ClNO and a molecular weight of 301.82 g/mol. Its IUPAC name is 1-(4-chloro-3-methylpiperidin-1-yl)-2-naphthalen-2-ylethanone.

Molecular Properties

Compound Name1-(4-chloro-3-methylpiperidin-1-yl)-2-naphthalen-2-ylethanone
PubChem CID114682890
Molecular FormulaC18H20ClNO
Molecular Weight301.82 g/mol
Exact Mass301.12
IUPAC Name1-(4-chloro-3-methylpiperidin-1-yl)-2-naphthalen-2-ylethanone
SMILESCC1CN(C(=O)Cc2ccc3ccccc3c2)CCC1Cl
InChIInChI=1S/C18H20ClNO/c1-13-12-20(9-8-17(13)19)18(21)11-14-6-7-15-4-2-3-5-16(15)10-14/h2-7,10,13,17H,8-9,11-12H2,1H3
InChIKeyMHRYOSZMKCSLAW-UHFFFAOYSA-N
XLogP3.86
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.82
LogP ≤ 53.86
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-amino-3-methylpiperidin-1-yl)-2-naphthalen-2-ylethanone
CID 79873716
1-(2-naphthalen-2-ylacetyl)pyrrolidine-3-sulfonamide
CID 154738536
1-(3-hydroxypiperidin-1-yl)-2-naphthalen-2-ylethanone
CID 43391540
1-(3-aminopiperidin-1-yl)-2-naphthalen-2-ylethanone
CID 61297397
1-(4-acetylpiperazin-1-yl)-2-naphthalen-2-ylethanone
CID 51161828
1-(4-chloro-3-methylpiperidin-1-yl)-2-(2,6-difluorophenyl)ethanone
CID 114682990
1-[3-(bromomethyl)piperidin-1-yl]-2-naphthalen-2-ylethanone
CID 80659130
1-[4-(methylaminomethyl)piperidin-1-yl]-2-naphthalen-2-ylethanone;hydrochloride
CID 119542656
1-(4-chloro-3-methylpiperidin-1-yl)-4-phenylbutan-1-one
CID 114683070
1-[(3R)-3-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]-2-naphthalen-2-ylethanone
CID 125013817
1-(4-chloro-3-methylpiperidin-1-yl)-3-(2-methylphenyl)propan-1-one
CID 114683007
1-(4-acetyl-1,4-diazepan-1-yl)-2-naphthalen-2-ylethanone
CID 134061666

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-methylpiperidin-1-yl)-2-naphthalen-2-ylethanone?
The IUPAC name of 1-(4-chloro-3-methylpiperidin-1-yl)-2-naphthalen-2-ylethanone (CID 114682890) is 1-(4-chloro-3-methylpiperidin-1-yl)-2-naphthalen-2-ylethanone.
What is the SMILES notation for 1-(4-chloro-3-methylpiperidin-1-yl)-2-naphthalen-2-ylethanone?
The canonical SMILES for 1-(4-chloro-3-methylpiperidin-1-yl)-2-naphthalen-2-ylethanone is CC1CN(C(=O)Cc2ccc3ccccc3c2)CCC1Cl.
What is the InChIKey of 1-(4-chloro-3-methylpiperidin-1-yl)-2-naphthalen-2-ylethanone?
The InChIKey is MHRYOSZMKCSLAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO/c1-13-12-20(9-8-17(13)19)18(21)11-14-6-7-15-4-2-3-5-16(15)10-14/h2-7,10,13,17H,8-9,11-12H2,1H3.
What are the key properties of 1-(4-chloro-3-methylpiperidin-1-yl)-2-naphthalen-2-ylethanone?
1-(4-chloro-3-methylpiperidin-1-yl)-2-naphthalen-2-ylethanone has a molecular weight of 301.82 g/mol, XLogP of 3.86, 2 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)-2-naphthalen-2-ylethanone is sourced from PubChem (CID 114682890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).