methyl 5-[[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]methyl]-2-methoxybenzoate

C22H25NO5 — CID 27819912

IUPACmethyl 5-[[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]methyl]-2-methoxybenzoate
SMILESCOC(=O)c1cc(CNC(=O)CCC(=O)c2ccc(C)c(C)c2)ccc1OC
InChIInChI=1S/C22H25NO5/c1-14-5-7-17(11-15(14)2)19(24)8-10-21(25)23-13-16-6-9-20(27-3)18(12-16)22(26)28-4/h5-7,9,11-12H,8,10,13H2,1-4H3,(H,23,25)
InChIKeyOVNHTAUUTWVGJV-UHFFFAOYSA-N
MW383.44 g/mol
LogP3.38
Rot. Bonds8

About methyl 5-[[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]methyl]-2-methoxybenzoate

methyl 5-[[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]methyl]-2-methoxybenzoate (PubChem CID 27819912) has the molecular formula C22H25NO5 and a molecular weight of 383.44 g/mol. Its IUPAC name is methyl 5-[[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]methyl]-2-methoxybenzoate.

Molecular Properties

Compound Namemethyl 5-[[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]methyl]-2-methoxybenzoate
PubChem CID27819912
Molecular FormulaC22H25NO5
Molecular Weight383.44 g/mol
Exact Mass383.17
IUPAC Namemethyl 5-[[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]methyl]-2-methoxybenzoate
SMILESCOC(=O)c1cc(CNC(=O)CCC(=O)c2ccc(C)c(C)c2)ccc1OC
InChIInChI=1S/C22H25NO5/c1-14-5-7-17(11-15(14)2)19(24)8-10-21(25)23-13-16-6-9-20(27-3)18(12-16)22(26)28-4/h5-7,9,11-12H,8,10,13H2,1-4H3,(H,23,25)
InChIKeyOVNHTAUUTWVGJV-UHFFFAOYSA-N
XLogP3.38
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 5-[[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]methyl]-2-methoxybenzoate with MolForge

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Related Compounds

methyl 2-methoxy-5-[[[2-(methylamino)acetyl]amino]methyl]benzoate
CID 119726463
N-[(4-acetamidophenyl)methyl]-4-(3,4-dimethylphenyl)-4-oxobutanamide
CID 18154236
N-ethyl-4-(4-methoxy-3-methylphenyl)-4-oxobutanamide
CID 94268012
methyl 5-[[(4-fluorobenzoyl)amino]methyl]-2-methoxybenzoate
CID 18113005
methyl 5-[(but-2-ynoylamino)methyl]-2-methoxybenzoate
CID 146076174
4-(3,4-dimethylphenyl)-N-ethyl-4-oxobutanamide
CID 94261400
4-(3,4-dimethylphenyl)-4-oxo-N-[(2-phenylmethoxy-4-pyridinyl)methyl]butanamide
CID 55707023
methyl 2-methoxy-5-[[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]methyl]benzoate
CID 18113018
4-(4-methoxy-3-methylphenyl)-N-methyl-4-oxobutanamide
CID 94262532
4-(4-methoxyphenyl)-N-[(4-methylphenyl)methyl]-4-oxobutanamide
CID 20969140
N-[(4-methoxyphenyl)methyl]-4-(4-methylphenyl)-4-oxobutanamide
CID 26695901
methyl 5-[[4-(1H-indol-3-yl)butanoylamino]methyl]-2-methoxybenzoate
CID 51156523

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]methyl]-2-methoxybenzoate?
The IUPAC name of methyl 5-[[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]methyl]-2-methoxybenzoate (CID 27819912) is methyl 5-[[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]methyl]-2-methoxybenzoate.
What is the SMILES notation for methyl 5-[[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]methyl]-2-methoxybenzoate?
The canonical SMILES for methyl 5-[[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]methyl]-2-methoxybenzoate is COC(=O)c1cc(CNC(=O)CCC(=O)c2ccc(C)c(C)c2)ccc1OC.
What is the InChIKey of methyl 5-[[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]methyl]-2-methoxybenzoate?
The InChIKey is OVNHTAUUTWVGJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO5/c1-14-5-7-17(11-15(14)2)19(24)8-10-21(25)23-13-16-6-9-20(27-3)18(12-16)22(26)28-4/h5-7,9,11-12H,8,10,13H2,1-4H3,(H,23,25).
What are the key properties of methyl 5-[[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]methyl]-2-methoxybenzoate?
methyl 5-[[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]methyl]-2-methoxybenzoate has a molecular weight of 383.44 g/mol, XLogP of 3.38, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]methyl]-2-methoxybenzoate is sourced from PubChem (CID 27819912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).