1-[2-[(dimethylamino)methyl]piperidin-1-yl]-4-(2-methylphenoxy)butan-1-one

C19H30N2O2 — CID 60592852

IUPAC1-[2-[(dimethylamino)methyl]piperidin-1-yl]-4-(2-methylphenoxy)butan-1-one
SMILESCc1ccccc1OCCCC(=O)N1CCCCC1CN(C)C
InChIInChI=1S/C19H30N2O2/c1-16-9-4-5-11-18(16)23-14-8-12-19(22)21-13-7-6-10-17(21)15-20(2)3/h4-5,9,11,17H,6-8,10,12-15H2,1-3H3
InChIKeyNRQVHLBSXIGLMP-UHFFFAOYSA-N
MW318.46 g/mol
LogP3.10
Rot. Bonds7

About 1-[2-[(dimethylamino)methyl]piperidin-1-yl]-4-(2-methylphenoxy)butan-1-one

1-[2-[(dimethylamino)methyl]piperidin-1-yl]-4-(2-methylphenoxy)butan-1-one (PubChem CID 60592852) has the molecular formula C19H30N2O2 and a molecular weight of 318.46 g/mol. Its IUPAC name is 1-[2-[(dimethylamino)methyl]piperidin-1-yl]-4-(2-methylphenoxy)butan-1-one.

Molecular Properties

Compound Name1-[2-[(dimethylamino)methyl]piperidin-1-yl]-4-(2-methylphenoxy)butan-1-one
PubChem CID60592852
Molecular FormulaC19H30N2O2
Molecular Weight318.46 g/mol
Exact Mass318.23
IUPAC Name1-[2-[(dimethylamino)methyl]piperidin-1-yl]-4-(2-methylphenoxy)butan-1-one
SMILESCc1ccccc1OCCCC(=O)N1CCCCC1CN(C)C
InChIInChI=1S/C19H30N2O2/c1-16-9-4-5-11-18(16)23-14-8-12-19(22)21-13-7-6-10-17(21)15-20(2)3/h4-5,9,11,17H,6-8,10,12-15H2,1-3H3
InChIKeyNRQVHLBSXIGLMP-UHFFFAOYSA-N
XLogP3.10
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(2-methylphenoxy)propan-1-one
CID 79028625
(2R)-1-[3-(2-methylphenoxy)propanoyl]piperidine-2-carboxylic acid
CID 79035276
1-(2-ethylpiperidin-1-yl)-2-(2-methylphenoxy)ethanone
CID 112977253
1-[2-(hydroxymethyl)azepan-1-yl]-2-(2-methylphenoxy)ethanone
CID 116636020
1-(4-methylazepan-1-yl)-4-(2-methylphenoxy)butan-1-one
CID 60599847
4-(4-chloro-2-methylphenoxy)-1-(2-ethylpiperidin-1-yl)butan-1-one
CID 5181797
1-(2-ethylpiperidin-1-yl)-4-phenoxybutan-1-one
CID 2914939
1-[2-[methyl-[4-(2-methylphenoxy)butanoyl]amino]acetyl]piperidine-4-carboxylic acid
CID 119236349
1-[2-(1-aminoethyl)piperidin-1-yl]-4-(2-chlorophenoxy)butan-1-one
CID 119437699
1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-4-(2-methylphenoxy)butan-1-one
CID 115746401
1-[3-(aminomethyl)pyrrolidin-1-yl]-4-(2-methylphenoxy)butan-1-one;hydrochloride
CID 119487146
N-cyclopentyl-N-ethyl-4-(2-methylphenoxy)butanamide
CID 78853312

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(dimethylamino)methyl]piperidin-1-yl]-4-(2-methylphenoxy)butan-1-one?
The IUPAC name of 1-[2-[(dimethylamino)methyl]piperidin-1-yl]-4-(2-methylphenoxy)butan-1-one (CID 60592852) is 1-[2-[(dimethylamino)methyl]piperidin-1-yl]-4-(2-methylphenoxy)butan-1-one.
What is the SMILES notation for 1-[2-[(dimethylamino)methyl]piperidin-1-yl]-4-(2-methylphenoxy)butan-1-one?
The canonical SMILES for 1-[2-[(dimethylamino)methyl]piperidin-1-yl]-4-(2-methylphenoxy)butan-1-one is Cc1ccccc1OCCCC(=O)N1CCCCC1CN(C)C.
What is the InChIKey of 1-[2-[(dimethylamino)methyl]piperidin-1-yl]-4-(2-methylphenoxy)butan-1-one?
The InChIKey is NRQVHLBSXIGLMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O2/c1-16-9-4-5-11-18(16)23-14-8-12-19(22)21-13-7-6-10-17(21)15-20(2)3/h4-5,9,11,17H,6-8,10,12-15H2,1-3H3.
What are the key properties of 1-[2-[(dimethylamino)methyl]piperidin-1-yl]-4-(2-methylphenoxy)butan-1-one?
1-[2-[(dimethylamino)methyl]piperidin-1-yl]-4-(2-methylphenoxy)butan-1-one has a molecular weight of 318.46 g/mol, XLogP of 3.10, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(dimethylamino)methyl]piperidin-1-yl]-4-(2-methylphenoxy)butan-1-one is sourced from PubChem (CID 60592852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).