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

C15H21ClN2O — CID 66567050

IUPAC1-[4-[benzyl(methyl)amino]piperidin-1-yl]-2-chloroethanone
SMILESCN(Cc1ccccc1)C1CCN(C(=O)CCl)CC1
InChIInChI=1S/C15H21ClN2O/c1-17(12-13-5-3-2-4-6-13)14-7-9-18(10-8-14)15(19)11-16/h2-6,14H,7-12H2,1H3
InChIKeySRAPNUXKCAOPGB-UHFFFAOYSA-N
MW280.80 g/mol
LogP2.35
Rot. Bonds4

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

1-[4-[benzyl(methyl)amino]piperidin-1-yl]-2-chloroethanone (PubChem CID 66567050) has the molecular formula C15H21ClN2O and a molecular weight of 280.80 g/mol. Its IUPAC name is 1-[4-[benzyl(methyl)amino]piperidin-1-yl]-2-chloroethanone.

Molecular Properties

Compound Name1-[4-[benzyl(methyl)amino]piperidin-1-yl]-2-chloroethanone
PubChem CID66567050
Molecular FormulaC15H21ClN2O
Molecular Weight280.80 g/mol
Exact Mass280.13
IUPAC Name1-[4-[benzyl(methyl)amino]piperidin-1-yl]-2-chloroethanone
SMILESCN(Cc1ccccc1)C1CCN(C(=O)CCl)CC1
InChIInChI=1S/C15H21ClN2O/c1-17(12-13-5-3-2-4-6-13)14-7-9-18(10-8-14)15(19)11-16/h2-6,14H,7-12H2,1H3
InChIKeySRAPNUXKCAOPGB-UHFFFAOYSA-N
XLogP2.35
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.80
LogP ≤ 52.35
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]methyl]piperidin-1-yl]-2-chloroethanone
CID 66567053
1-[3-[benzyl(cyclopropyl)amino]pyrrolidin-1-yl]-2-chloroethanone
CID 66567085
N-benzyl-1-[1-(2-chloroacetyl)piperidin-4-yl]-N-methylpiperidine-4-carboxamide
CID 42693619
(3S)-3-[benzyl(methyl)amino]-N-ethyl-N-propan-2-ylpyrrolidine-1-carboxamide
CID 164631598
3-[benzyl(methyl)amino]-N-ethyl-N-propan-2-ylpyrrolidine-1-carboxamide
CID 136531482
benzyl N-[1-(2-chloroacetyl)piperidin-4-yl]-N-propan-2-ylcarbamate
CID 66566633
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
2-amino-1-[(3R)-3-[benzyl(methyl)amino]piperidin-1-yl]ethanone
CID 66567107
1-(3-benzylpyrrolidin-1-yl)-2-chloroethanone
CID 166404042
2-(dimethylamino)-1-[4-[methyl(2-phenylethyl)amino]piperidin-1-yl]ethanone;dihydrochloride
CID 23285051
N-benzyl-1-cyclohexyl-N-methylpiperidin-4-amine;oxalic acid
CID 17369346

Frequently Asked Questions

What is the IUPAC name of 1-[4-[benzyl(methyl)amino]piperidin-1-yl]-2-chloroethanone?
The IUPAC name of 1-[4-[benzyl(methyl)amino]piperidin-1-yl]-2-chloroethanone (CID 66567050) is 1-[4-[benzyl(methyl)amino]piperidin-1-yl]-2-chloroethanone.
What is the SMILES notation for 1-[4-[benzyl(methyl)amino]piperidin-1-yl]-2-chloroethanone?
The canonical SMILES for 1-[4-[benzyl(methyl)amino]piperidin-1-yl]-2-chloroethanone is CN(Cc1ccccc1)C1CCN(C(=O)CCl)CC1.
What is the InChIKey of 1-[4-[benzyl(methyl)amino]piperidin-1-yl]-2-chloroethanone?
The InChIKey is SRAPNUXKCAOPGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O/c1-17(12-13-5-3-2-4-6-13)14-7-9-18(10-8-14)15(19)11-16/h2-6,14H,7-12H2,1H3.
What are the key properties of 1-[4-[benzyl(methyl)amino]piperidin-1-yl]-2-chloroethanone?
1-[4-[benzyl(methyl)amino]piperidin-1-yl]-2-chloroethanone has a molecular weight of 280.80 g/mol, XLogP of 2.35, 4 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]piperidin-1-yl]-2-chloroethanone is sourced from PubChem (CID 66567050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).