1-[4-[(2-chloro-3-pyridinyl)methyl]piperidin-1-yl]-2,2-dimethylpropan-1-one

C16H23ClN2O — CID 110102478

IUPAC1-[4-[(2-chloro-3-pyridinyl)methyl]piperidin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCC(Cc2cccnc2Cl)CC1
InChIInChI=1S/C16H23ClN2O/c1-16(2,3)15(20)19-9-6-12(7-10-19)11-13-5-4-8-18-14(13)17/h4-5,8,12H,6-7,9-11H2,1-3H3
InChIKeyNZDFCWBSRADKRH-UHFFFAOYSA-N
MW294.83 g/mol
LogP3.56
Rot. Bonds2

About 1-[4-[(2-chloro-3-pyridinyl)methyl]piperidin-1-yl]-2,2-dimethylpropan-1-one

1-[4-[(2-chloro-3-pyridinyl)methyl]piperidin-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 110102478) has the molecular formula C16H23ClN2O and a molecular weight of 294.83 g/mol. Its IUPAC name is 1-[4-[(2-chloro-3-pyridinyl)methyl]piperidin-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[4-[(2-chloro-3-pyridinyl)methyl]piperidin-1-yl]-2,2-dimethylpropan-1-one
PubChem CID110102478
Molecular FormulaC16H23ClN2O
Molecular Weight294.83 g/mol
Exact Mass294.15
IUPAC Name1-[4-[(2-chloro-3-pyridinyl)methyl]piperidin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCC(Cc2cccnc2Cl)CC1
InChIInChI=1S/C16H23ClN2O/c1-16(2,3)15(20)19-9-6-12(7-10-19)11-13-5-4-8-18-14(13)17/h4-5,8,12H,6-7,9-11H2,1-3H3
InChIKeyNZDFCWBSRADKRH-UHFFFAOYSA-N
XLogP3.56
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.83
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 1-[4-[(2-chloro-3-pyridinyl)methyl]piperidin-1-yl]-2,2-dimethylpropan-1-one 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

1-[4-[(2-chloro-3-pyridinyl)methyl]piperidin-1-yl]ethanone
CID 175662189
1-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 142714451
3-[4-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methyl]-2-pyridinyl]benzoic acid
CID 110120329
1-[4-(2-chloro-3-pyridinyl)piperidin-1-yl]ethanone
CID 126758698
2-[4-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methyl]-2-pyridinyl]benzoic acid
CID 110120212
1-[4-[(3-fluoro-2-pyridinyl)amino]piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 172893481
1-(2,2-dimethylpropanoyl)-N-methyl-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
CID 86824162
(2-chloro-3-pyridinyl)-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 97169687
2-[1-(2-chloropyridine-3-carbonyl)piperidin-4-yl]acetic acid
CID 113227915
2,2-dimethyl-1-[4-[[6-(2-methylpyrazol-3-yl)-3-pyridinyl]methyl]piperidin-1-yl]propan-1-one
CID 110102094
tert-butyl 4-[[(2-chloropyridine-3-carbonyl)amino]methyl]piperidine-1-carboxylate
CID 66569724
pyridin-2-yl-[4-(quinolin-8-ylmethyl)piperidin-1-yl]methanone
CID 175652239

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-chloro-3-pyridinyl)methyl]piperidin-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[4-[(2-chloro-3-pyridinyl)methyl]piperidin-1-yl]-2,2-dimethylpropan-1-one (CID 110102478) is 1-[4-[(2-chloro-3-pyridinyl)methyl]piperidin-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[4-[(2-chloro-3-pyridinyl)methyl]piperidin-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[4-[(2-chloro-3-pyridinyl)methyl]piperidin-1-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)N1CCC(Cc2cccnc2Cl)CC1.
What is the InChIKey of 1-[4-[(2-chloro-3-pyridinyl)methyl]piperidin-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is NZDFCWBSRADKRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O/c1-16(2,3)15(20)19-9-6-12(7-10-19)11-13-5-4-8-18-14(13)17/h4-5,8,12H,6-7,9-11H2,1-3H3.
What are the key properties of 1-[4-[(2-chloro-3-pyridinyl)methyl]piperidin-1-yl]-2,2-dimethylpropan-1-one?
1-[4-[(2-chloro-3-pyridinyl)methyl]piperidin-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 294.83 g/mol, XLogP of 3.56, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-chloro-3-pyridinyl)methyl]piperidin-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 110102478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).