3-(benzylamino)-6-(4-methoxyphenyl)-6-methyloxane-2,5-dione

C20H21NO4 — CID 10664808

IUPAC3-(benzylamino)-6-(4-methoxyphenyl)-6-methyloxane-2,5-dione
SMILESCOc1ccc(C2(C)OC(=O)C(NCc3ccccc3)CC2=O)cc1
InChIInChI=1S/C20H21NO4/c1-20(15-8-10-16(24-2)11-9-15)18(22)12-17(19(23)25-20)21-13-14-6-4-3-5-7-14/h3-11,17,21H,12-13H2,1-2H3
InChIKeyHHAWQMLQMAAKBG-UHFFFAOYSA-N
MW339.39 g/mol
LogP2.58
Rot. Bonds5

About 3-(benzylamino)-6-(4-methoxyphenyl)-6-methyloxane-2,5-dione

3-(benzylamino)-6-(4-methoxyphenyl)-6-methyloxane-2,5-dione (PubChem CID 10664808) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is 3-(benzylamino)-6-(4-methoxyphenyl)-6-methyloxane-2,5-dione.

Molecular Properties

Compound Name3-(benzylamino)-6-(4-methoxyphenyl)-6-methyloxane-2,5-dione
PubChem CID10664808
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Name3-(benzylamino)-6-(4-methoxyphenyl)-6-methyloxane-2,5-dione
SMILESCOc1ccc(C2(C)OC(=O)C(NCc3ccccc3)CC2=O)cc1
InChIInChI=1S/C20H21NO4/c1-20(15-8-10-16(24-2)11-9-15)18(22)12-17(19(23)25-20)21-13-14-6-4-3-5-7-14/h3-11,17,21H,12-13H2,1-2H3
InChIKeyHHAWQMLQMAAKBG-UHFFFAOYSA-N
XLogP2.58
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-3-(benzylamino)-1-(4-methoxyphenyl)azetidin-2-one
CID 99978732
2-benzyl-4-(4-methoxyphenyl)-4-methyloxazetidin-3-one
CID 14787819
3-[(4-methoxyphenyl)methylamino]-1-methylpyrrolidine-2,5-dione
CID 2858584
6-methyl-6-(4-phenylmethoxyphenyl)oxane-2,5-dione
CID 15054377
N-benzyl-7-methoxy-1,2,3,4-tetrahydronaphthalen-1-amine
CID 79240006
trans-(4R,5R)-3-(benzylamino)-4,5-dimethyl-4-phenylcyclohexan-1-one
CID 59412259
N-benzyl-6-methoxy-3,4-dihydro-2H-chromen-4-amine
CID 12851988
(3S,4R)-4-N-benzyl-3-N-(4-methoxyphenyl)-1,1-dioxothiolane-3,4-diamine
CID 7124812
(4S,5S)-4-(4-methoxyphenyl)-5-phenyl-5-(trifluoromethyl)oxolan-2-one
CID 102284704
(4S)-5,5-bis(4-methoxyphenyl)-4-methyloxolan-2-one
CID 102142146
4-[(4-methoxyphenyl)methylamino]-3,3-dimethylcyclohexan-1-one
CID 165167207
N-[(4-methoxyphenyl)methylsulfamoyl]-1-phenylmethanamine
CID 1475423

Frequently Asked Questions

What is the IUPAC name of 3-(benzylamino)-6-(4-methoxyphenyl)-6-methyloxane-2,5-dione?
The IUPAC name of 3-(benzylamino)-6-(4-methoxyphenyl)-6-methyloxane-2,5-dione (CID 10664808) is 3-(benzylamino)-6-(4-methoxyphenyl)-6-methyloxane-2,5-dione.
What is the SMILES notation for 3-(benzylamino)-6-(4-methoxyphenyl)-6-methyloxane-2,5-dione?
The canonical SMILES for 3-(benzylamino)-6-(4-methoxyphenyl)-6-methyloxane-2,5-dione is COc1ccc(C2(C)OC(=O)C(NCc3ccccc3)CC2=O)cc1.
What is the InChIKey of 3-(benzylamino)-6-(4-methoxyphenyl)-6-methyloxane-2,5-dione?
The InChIKey is HHAWQMLQMAAKBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4/c1-20(15-8-10-16(24-2)11-9-15)18(22)12-17(19(23)25-20)21-13-14-6-4-3-5-7-14/h3-11,17,21H,12-13H2,1-2H3.
What are the key properties of 3-(benzylamino)-6-(4-methoxyphenyl)-6-methyloxane-2,5-dione?
3-(benzylamino)-6-(4-methoxyphenyl)-6-methyloxane-2,5-dione has a molecular weight of 339.39 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzylamino)-6-(4-methoxyphenyl)-6-methyloxane-2,5-dione is sourced from PubChem (CID 10664808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).