1-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]-2-chloroethanone

C16H23ClN2O — CID 66567053

IUPAC1-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]-2-chloroethanone
SMILESCN(Cc1ccccc1)CC1CCN(C(=O)CCl)CC1
InChIInChI=1S/C16H23ClN2O/c1-18(12-14-5-3-2-4-6-14)13-15-7-9-19(10-8-15)16(20)11-17/h2-6,15H,7-13H2,1H3
InChIKeyIKFNTGOOFSTMKN-UHFFFAOYSA-N
MW294.83 g/mol
LogP2.60
Rot. Bonds5

About 1-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]-2-chloroethanone

1-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]-2-chloroethanone (PubChem CID 66567053) has the molecular formula C16H23ClN2O and a molecular weight of 294.83 g/mol. Its IUPAC name is 1-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]-2-chloroethanone.

Molecular Properties

Compound Name1-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]-2-chloroethanone
PubChem CID66567053
Molecular FormulaC16H23ClN2O
Molecular Weight294.83 g/mol
Exact Mass294.15
IUPAC Name1-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]-2-chloroethanone
SMILESCN(Cc1ccccc1)CC1CCN(C(=O)CCl)CC1
InChIInChI=1S/C16H23ClN2O/c1-18(12-14-5-3-2-4-6-14)13-15-7-9-19(10-8-15)16(20)11-17/h2-6,15H,7-13H2,1H3
InChIKeyIKFNTGOOFSTMKN-UHFFFAOYSA-N
XLogP2.60
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.83
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[benzyl(methyl)amino]piperidin-1-yl]-2-chloroethanone
CID 66567050
(2S)-2-amino-1-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]propan-1-one;dihydrochloride
CID 119875257
(2-aminophenyl)-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]methanone
CID 119947007
(2S)-2-amino-1-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]butan-1-one
CID 119875253
1-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride
CID 119875260
(5S)-5-[4-[[benzyl(methyl)amino]methyl]piperidine-1-carbonyl]pyrrolidin-2-one
CID 95174347
(3-aminocyclohexyl)-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]methanone;dihydrochloride
CID 119875229
(3-aminophenyl)-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]methanone;dihydrochloride
CID 119875254
3-[benzyl(methyl)amino]-1-(4-methylpiperidin-1-yl)propan-1-one
CID 109014307
2-chloro-1-[4-(3-phenylpropyl)piperidin-1-yl]ethanone
CID 19961796
1-(3-benzylpyrrolidin-1-yl)-2-chloroethanone
CID 166404042
N-benzyl-1-[1-(2-chloroacetyl)piperidin-4-yl]-N-methylpiperidine-4-carboxamide
CID 42693619

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]-2-chloroethanone?
The IUPAC name of 1-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]-2-chloroethanone (CID 66567053) is 1-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]-2-chloroethanone.
What is the SMILES notation for 1-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]-2-chloroethanone?
The canonical SMILES for 1-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]-2-chloroethanone is CN(Cc1ccccc1)CC1CCN(C(=O)CCl)CC1.
What is the InChIKey of 1-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]-2-chloroethanone?
The InChIKey is IKFNTGOOFSTMKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O/c1-18(12-14-5-3-2-4-6-14)13-15-7-9-19(10-8-15)16(20)11-17/h2-6,15H,7-13H2,1H3.
What are the key properties of 1-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]-2-chloroethanone?
1-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]-2-chloroethanone has a molecular weight of 294.83 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]-2-chloroethanone is sourced from PubChem (CID 66567053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).