4-(5-benzyl-2-methoxy-3-methylphenyl)-2,4-dioxobutanoic acid;N-methylmethanamine

C21H25NO5 — CID 22612992

IUPAC4-(5-benzyl-2-methoxy-3-methylphenyl)-2,4-dioxobutanoic acid;N-methylmethanamine
SMILESCNC.COc1c(C)cc(Cc2ccccc2)cc1C(=O)CC(=O)C(=O)O
InChIInChI=1S/C19H18O5.C2H7N/c1-12-8-14(9-13-6-4-3-5-7-13)10-15(18(12)24-2)16(20)11-17(21)19(22)23;1-3-2/h3-8,10H,9,11H2,1-2H3,(H,22,23);3H,1-2H3
InChIKeyBSJODMPGKYZPNE-UHFFFAOYSA-N
MW371.43 g/mol
LogP2.66
Rot. Bonds7

About 4-(5-benzyl-2-methoxy-3-methylphenyl)-2,4-dioxobutanoic acid;N-methylmethanamine

4-(5-benzyl-2-methoxy-3-methylphenyl)-2,4-dioxobutanoic acid;N-methylmethanamine (PubChem CID 22612992) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is 4-(5-benzyl-2-methoxy-3-methylphenyl)-2,4-dioxobutanoic acid;N-methylmethanamine.

Molecular Properties

Compound Name4-(5-benzyl-2-methoxy-3-methylphenyl)-2,4-dioxobutanoic acid;N-methylmethanamine
PubChem CID22612992
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Name4-(5-benzyl-2-methoxy-3-methylphenyl)-2,4-dioxobutanoic acid;N-methylmethanamine
SMILESCNC.COc1c(C)cc(Cc2ccccc2)cc1C(=O)CC(=O)C(=O)O
InChIInChI=1S/C19H18O5.C2H7N/c1-12-8-14(9-13-6-4-3-5-7-13)10-15(18(12)24-2)16(20)11-17(21)19(22)23;1-3-2/h3-8,10H,9,11H2,1-2H3,(H,22,23);3H,1-2H3
InChIKeyBSJODMPGKYZPNE-UHFFFAOYSA-N
XLogP2.66
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

4-[5-benzyl-3-[(dimethylamino)methyl]-2-methoxyphenyl]-2,4-dioxobutanoic acid
CID 18736267
4-(5-benzyl-2-methylsulfanylphenyl)-2,4-dioxobutanoic acid
CID 22613233
[4-[(4-methoxy-3,5-dimethylphenyl)methyl]-2,6-dimethylphenyl] benzoate
CID 23593069
4-[5-benzyl-2-[2-(dimethylamino)ethoxy]phenyl]-2,4-dioxobutanoic acid
CID 18736265
1-[5-benzyl-2-methoxy-3-(morpholin-4-ylmethyl)phenyl]-3-(4-methyl-2-pyridinyl)propane-1,3-dione
CID 59121971
1-(5-benzyl-2-methoxyphenyl)ethanone
CID 10681517
6-(2-methoxyphenyl)-2,4,6-trioxohexanoic acid
CID 20842227
2-methoxy-1,3-dimethyl-5-[(4-methylphenyl)methyl]benzene
CID 71397696
2-[[2-(4-methoxy-3,5-dimethylphenyl)acetyl]amino]acetic acid
CID 110834543
benzylbenzene;ethane;methane;methoxymethane;methyl acetate
CID 158415812
4-[3-[(4-fluoro-2-methylphenyl)methyl]phenyl]-2,4-dioxobutanoic acid
CID 22613019
N-(benzylcarbamothioyl)-2-methoxy-3-methylbenzamide
CID 17100458

Frequently Asked Questions

What is the IUPAC name of 4-(5-benzyl-2-methoxy-3-methylphenyl)-2,4-dioxobutanoic acid;N-methylmethanamine?
The IUPAC name of 4-(5-benzyl-2-methoxy-3-methylphenyl)-2,4-dioxobutanoic acid;N-methylmethanamine (CID 22612992) is 4-(5-benzyl-2-methoxy-3-methylphenyl)-2,4-dioxobutanoic acid;N-methylmethanamine.
What is the SMILES notation for 4-(5-benzyl-2-methoxy-3-methylphenyl)-2,4-dioxobutanoic acid;N-methylmethanamine?
The canonical SMILES for 4-(5-benzyl-2-methoxy-3-methylphenyl)-2,4-dioxobutanoic acid;N-methylmethanamine is CNC.COc1c(C)cc(Cc2ccccc2)cc1C(=O)CC(=O)C(=O)O.
What is the InChIKey of 4-(5-benzyl-2-methoxy-3-methylphenyl)-2,4-dioxobutanoic acid;N-methylmethanamine?
The InChIKey is BSJODMPGKYZPNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O5.C2H7N/c1-12-8-14(9-13-6-4-3-5-7-13)10-15(18(12)24-2)16(20)11-17(21)19(22)23;1-3-2/h3-8,10H,9,11H2,1-2H3,(H,22,23);3H,1-2H3.
What are the key properties of 4-(5-benzyl-2-methoxy-3-methylphenyl)-2,4-dioxobutanoic acid;N-methylmethanamine?
4-(5-benzyl-2-methoxy-3-methylphenyl)-2,4-dioxobutanoic acid;N-methylmethanamine has a molecular weight of 371.43 g/mol, XLogP of 2.66, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-benzyl-2-methoxy-3-methylphenyl)-2,4-dioxobutanoic acid;N-methylmethanamine is sourced from PubChem (CID 22612992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).