(4-tert-butylphenyl)-[3-(chloromethyl)piperidin-1-yl]methanone

C17H24ClNO — CID 63393021

IUPAC(4-tert-butylphenyl)-[3-(chloromethyl)piperidin-1-yl]methanone
SMILESCC(C)(C)c1ccc(C(=O)N2CCCC(CCl)C2)cc1
InChIInChI=1S/C17H24ClNO/c1-17(2,3)15-8-6-14(7-9-15)16(20)19-10-4-5-13(11-18)12-19/h6-9,13H,4-5,10-12H2,1-3H3
InChIKeyVLZSKQBTTZRUTO-UHFFFAOYSA-N
MW293.84 g/mol
LogP4.08
Rot. Bonds2

About (4-tert-butylphenyl)-[3-(chloromethyl)piperidin-1-yl]methanone

(4-tert-butylphenyl)-[3-(chloromethyl)piperidin-1-yl]methanone (PubChem CID 63393021) has the molecular formula C17H24ClNO and a molecular weight of 293.84 g/mol. Its IUPAC name is (4-tert-butylphenyl)-[3-(chloromethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-tert-butylphenyl)-[3-(chloromethyl)piperidin-1-yl]methanone
PubChem CID63393021
Molecular FormulaC17H24ClNO
Molecular Weight293.84 g/mol
Exact Mass293.15
IUPAC Name(4-tert-butylphenyl)-[3-(chloromethyl)piperidin-1-yl]methanone
SMILESCC(C)(C)c1ccc(C(=O)N2CCCC(CCl)C2)cc1
InChIInChI=1S/C17H24ClNO/c1-17(2,3)15-8-6-14(7-9-15)16(20)19-10-4-5-13(11-18)12-19/h6-9,13H,4-5,10-12H2,1-3H3
InChIKeyVLZSKQBTTZRUTO-UHFFFAOYSA-N
XLogP4.08
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.84
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (4-tert-butylphenyl)-[3-(chloromethyl)piperidin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-aminopiperidin-1-yl)-(4-tert-butylphenyl)methanone;hydrochloride
CID 75526663
[3-(chloromethyl)piperidin-1-yl]-(4-iodophenyl)methanone
CID 55187608
(4-tert-butylphenyl)-(3-chloropiperidin-1-yl)methanone
CID 63392824
(4-tert-butylphenyl)-(3-ethylpyrrolidin-1-yl)methanone
CID 159043850
(4-tert-butylphenyl)-[2-(chloromethyl)morpholin-4-yl]methanone
CID 81210456
[3-(chloromethyl)piperidin-1-yl]-pyridin-3-ylmethanone
CID 63392979
(4-bromophenyl)-[3-(chloromethyl)pyrrolidin-1-yl]methanone
CID 63396170
ethyl 1-(4-tert-butylbenzoyl)piperidine-3-carboxylate
CID 3436669
[3-(chloromethyl)piperidin-1-yl]-(3,4,5-trifluorophenyl)methanone
CID 63393374
(4-tert-butylphenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 58949513
(3-bromophenyl)-[3-(chloromethyl)piperidin-1-yl]methanone
CID 55187606
tert-butyl 2-[(3S)-1-(4-chlorobenzoyl)piperidin-3-yl]acetate
CID 161078948

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)-[3-(chloromethyl)piperidin-1-yl]methanone?
The IUPAC name of (4-tert-butylphenyl)-[3-(chloromethyl)piperidin-1-yl]methanone (CID 63393021) is (4-tert-butylphenyl)-[3-(chloromethyl)piperidin-1-yl]methanone.
What is the SMILES notation for (4-tert-butylphenyl)-[3-(chloromethyl)piperidin-1-yl]methanone?
The canonical SMILES for (4-tert-butylphenyl)-[3-(chloromethyl)piperidin-1-yl]methanone is CC(C)(C)c1ccc(C(=O)N2CCCC(CCl)C2)cc1.
What is the InChIKey of (4-tert-butylphenyl)-[3-(chloromethyl)piperidin-1-yl]methanone?
The InChIKey is VLZSKQBTTZRUTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClNO/c1-17(2,3)15-8-6-14(7-9-15)16(20)19-10-4-5-13(11-18)12-19/h6-9,13H,4-5,10-12H2,1-3H3.
What are the key properties of (4-tert-butylphenyl)-[3-(chloromethyl)piperidin-1-yl]methanone?
(4-tert-butylphenyl)-[3-(chloromethyl)piperidin-1-yl]methanone has a molecular weight of 293.84 g/mol, XLogP of 4.08, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)-[3-(chloromethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 63393021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).