2-[(2,2-dimethyloxan-4-yl)methylamino]-1-(4-methoxyphenyl)ethanone

C17H25NO3 — CID 13438549

IUPAC2-[(2,2-dimethyloxan-4-yl)methylamino]-1-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)CNCC2CCOC(C)(C)C2)cc1
InChIInChI=1S/C17H25NO3/c1-17(2)10-13(8-9-21-17)11-18-12-16(19)14-4-6-15(20-3)7-5-14/h4-7,13,18H,8-12H2,1-3H3
InChIKeyAYEGTAQERAFDOG-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.67
Rot. Bonds6

About 2-[(2,2-dimethyloxan-4-yl)methylamino]-1-(4-methoxyphenyl)ethanone

2-[(2,2-dimethyloxan-4-yl)methylamino]-1-(4-methoxyphenyl)ethanone (PubChem CID 13438549) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 2-[(2,2-dimethyloxan-4-yl)methylamino]-1-(4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name2-[(2,2-dimethyloxan-4-yl)methylamino]-1-(4-methoxyphenyl)ethanone
PubChem CID13438549
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name2-[(2,2-dimethyloxan-4-yl)methylamino]-1-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)CNCC2CCOC(C)(C)C2)cc1
InChIInChI=1S/C17H25NO3/c1-17(2)10-13(8-9-21-17)11-18-12-16(19)14-4-6-15(20-3)7-5-14/h4-7,13,18H,8-12H2,1-3H3
InChIKeyAYEGTAQERAFDOG-UHFFFAOYSA-N
XLogP2.67
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(2,2-dimethyloxan-4-yl)methylamino]-1-(4-methoxyphenyl)ethanone 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

4-[[(2,2-dimethyloxan-4-yl)methylcarbamoylamino]methyl]benzoic acid
CID 122017118
N-[2-(2,2-dimethyloxan-4-yl)ethyl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 2877768
1-(4-methoxyphenyl)-2-(2-methylpropylamino)ethanone
CID 94258475
2-(2,2-dimethyloxan-4-yl)ethyl-[(4-methoxyphenyl)methyl]azanium
CID 4265463
2-(1,3-dioxolan-2-yl)-1-(4-methoxyphenyl)ethanone
CID 66570582
N-[2-(4-methoxyphenyl)-2-oxoethyl]cyclopropanecarboxamide
CID 94261270
N-[2-(2,2-dimethyloxan-4-yl)ethyl]-1-(4-methoxyphenyl)methanimine
CID 3129817
2-[(2,2-dimethyloxan-4-yl)amino]-1-(4-methoxyphenyl)ethanol
CID 13438548
2-(cycloheptylamino)-1-(4-methoxyphenyl)ethanone
CID 2404150
[4-[[(4S)-2,2-dimethyloxan-4-yl]methyl]piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 95718703
6-[(2,2-dimethyloxan-4-yl)methylamino]pyridine-2-carboxylic acid
CID 122058138
(4-methoxyphenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanone
CID 79913550

Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-dimethyloxan-4-yl)methylamino]-1-(4-methoxyphenyl)ethanone?
The IUPAC name of 2-[(2,2-dimethyloxan-4-yl)methylamino]-1-(4-methoxyphenyl)ethanone (CID 13438549) is 2-[(2,2-dimethyloxan-4-yl)methylamino]-1-(4-methoxyphenyl)ethanone.
What is the SMILES notation for 2-[(2,2-dimethyloxan-4-yl)methylamino]-1-(4-methoxyphenyl)ethanone?
The canonical SMILES for 2-[(2,2-dimethyloxan-4-yl)methylamino]-1-(4-methoxyphenyl)ethanone is COc1ccc(C(=O)CNCC2CCOC(C)(C)C2)cc1.
What is the InChIKey of 2-[(2,2-dimethyloxan-4-yl)methylamino]-1-(4-methoxyphenyl)ethanone?
The InChIKey is AYEGTAQERAFDOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-17(2)10-13(8-9-21-17)11-18-12-16(19)14-4-6-15(20-3)7-5-14/h4-7,13,18H,8-12H2,1-3H3.
What are the key properties of 2-[(2,2-dimethyloxan-4-yl)methylamino]-1-(4-methoxyphenyl)ethanone?
2-[(2,2-dimethyloxan-4-yl)methylamino]-1-(4-methoxyphenyl)ethanone has a molecular weight of 291.39 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-dimethyloxan-4-yl)methylamino]-1-(4-methoxyphenyl)ethanone is sourced from PubChem (CID 13438549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).