(4-chloro-3-methylpiperidin-1-yl)-(3-methylphenyl)methanone

C14H18ClNO — CID 114682944

IUPAC(4-chloro-3-methylpiperidin-1-yl)-(3-methylphenyl)methanone
SMILESCc1cccc(C(=O)N2CCC(Cl)C(C)C2)c1
InChIInChI=1S/C14H18ClNO/c1-10-4-3-5-12(8-10)14(17)16-7-6-13(15)11(2)9-16/h3-5,8,11,13H,6-7,9H2,1-2H3
InChIKeyCEDVPZWOOGKKKM-UHFFFAOYSA-N
MW251.76 g/mol
LogP3.08
Rot. Bonds1

About (4-chloro-3-methylpiperidin-1-yl)-(3-methylphenyl)methanone

(4-chloro-3-methylpiperidin-1-yl)-(3-methylphenyl)methanone (PubChem CID 114682944) has the molecular formula C14H18ClNO and a molecular weight of 251.76 g/mol. Its IUPAC name is (4-chloro-3-methylpiperidin-1-yl)-(3-methylphenyl)methanone.

Molecular Properties

Compound Name(4-chloro-3-methylpiperidin-1-yl)-(3-methylphenyl)methanone
PubChem CID114682944
Molecular FormulaC14H18ClNO
Molecular Weight251.76 g/mol
Exact Mass251.11
IUPAC Name(4-chloro-3-methylpiperidin-1-yl)-(3-methylphenyl)methanone
SMILESCc1cccc(C(=O)N2CCC(Cl)C(C)C2)c1
InChIInChI=1S/C14H18ClNO/c1-10-4-3-5-12(8-10)14(17)16-7-6-13(15)11(2)9-16/h3-5,8,11,13H,6-7,9H2,1-2H3
InChIKeyCEDVPZWOOGKKKM-UHFFFAOYSA-N
XLogP3.08
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.76
LogP ≤ 53.08
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

(4-chloro-3-methylpiperidin-1-yl)-(3,5-dimethylphenyl)methanone
CID 114683018
(4-bromo-3-methylpiperidin-1-yl)-(3-methylphenyl)methanone
CID 114683315
(3-methylphenyl)-(3-methylpiperidin-1-yl)methanone
CID 3113385
(3-methylphenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
CID 110441496
(4-chloro-3-methylpiperidin-1-yl)-(2,5-dimethylphenyl)methanone
CID 114683079
(2-chloro-4-methylphenyl)-(4-chloro-3-methylpiperidin-1-yl)methanone
CID 106864067
(4-methylazepan-1-yl)-(3-methylphenyl)methanone
CID 84581250
(4-chloro-3-methylpiperidin-1-yl)-pyridazin-4-ylmethanone
CID 114682903
[3-(diethylamino)pyrrolidin-1-yl]-(3-methylphenyl)methanone
CID 110441497
[3-(2-bromoethyl)pyrrolidin-1-yl]-(3-methylphenyl)methanone
CID 114801549
[(3S)-3-(methylamino)piperidin-1-yl]-(3-methylphenyl)methanone
CID 94475796
(3R)-1-(3-methylbenzoyl)piperidine-3-carboxylic acid
CID 42257324

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-methylpiperidin-1-yl)-(3-methylphenyl)methanone?
The IUPAC name of (4-chloro-3-methylpiperidin-1-yl)-(3-methylphenyl)methanone (CID 114682944) is (4-chloro-3-methylpiperidin-1-yl)-(3-methylphenyl)methanone.
What is the SMILES notation for (4-chloro-3-methylpiperidin-1-yl)-(3-methylphenyl)methanone?
The canonical SMILES for (4-chloro-3-methylpiperidin-1-yl)-(3-methylphenyl)methanone is Cc1cccc(C(=O)N2CCC(Cl)C(C)C2)c1.
What is the InChIKey of (4-chloro-3-methylpiperidin-1-yl)-(3-methylphenyl)methanone?
The InChIKey is CEDVPZWOOGKKKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO/c1-10-4-3-5-12(8-10)14(17)16-7-6-13(15)11(2)9-16/h3-5,8,11,13H,6-7,9H2,1-2H3.
What are the key properties of (4-chloro-3-methylpiperidin-1-yl)-(3-methylphenyl)methanone?
(4-chloro-3-methylpiperidin-1-yl)-(3-methylphenyl)methanone has a molecular weight of 251.76 g/mol, XLogP of 3.08, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-methylpiperidin-1-yl)-(3-methylphenyl)methanone is sourced from PubChem (CID 114682944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).