4-[[(3-benzamido-4-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid

C22H24N2O5 — CID 120542791

IUPAC4-[[(3-benzamido-4-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid
SMILESCc1ccc(C(=O)NCC2(C(=O)O)CCOCC2)cc1NC(=O)c1ccccc1
InChIInChI=1S/C22H24N2O5/c1-15-7-8-17(13-18(15)24-20(26)16-5-3-2-4-6-16)19(25)23-14-22(21(27)28)9-11-29-12-10-22/h2-8,13H,9-12,14H2,1H3,(H,23,25)(H,24,26)(H,27,28)
InChIKeyJJUPCCXDPFJRJG-UHFFFAOYSA-N
MW396.44 g/mol
LogP2.86
Rot. Bonds6

About 4-[[(3-benzamido-4-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid

4-[[(3-benzamido-4-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid (PubChem CID 120542791) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is 4-[[(3-benzamido-4-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[(3-benzamido-4-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid
PubChem CID120542791
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC Name4-[[(3-benzamido-4-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid
SMILESCc1ccc(C(=O)NCC2(C(=O)O)CCOCC2)cc1NC(=O)c1ccccc1
InChIInChI=1S/C22H24N2O5/c1-15-7-8-17(13-18(15)24-20(26)16-5-3-2-4-6-16)19(25)23-14-22(21(27)28)9-11-29-12-10-22/h2-8,13H,9-12,14H2,1H3,(H,23,25)(H,24,26)(H,27,28)
InChIKeyJJUPCCXDPFJRJG-UHFFFAOYSA-N
XLogP2.86
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(4-fluoro-3-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 115438418
4-[[(3-hydroxybenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 115438410
3-benzamido-4-methyl-N-(2-morpholin-4-ylethyl)benzamide
CID 17226356
4-[[(3,4-dihydroxybenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 107728193
4-[[(2,4-dimethylbenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 115438197
4-[[[3-(cyclopropylcarbamoylamino)benzoyl]amino]methyl]oxane-4-carboxylic acid
CID 120543071
3-benzamido-4-methyl-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]benzamide
CID 55635484
4-[[[4-(phenoxymethyl)benzoyl]amino]methyl]oxane-4-carboxylic acid
CID 120541584
3-benzamido-4-methyl-N-pentylbenzamide
CID 17226355
3-benzamido-N,4-dimethylbenzamide
CID 17226324
4-[[(5-bromo-2-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 115438275
4-[[(4-chloro-3-fluorobenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 106703986

Frequently Asked Questions

What is the IUPAC name of 4-[[(3-benzamido-4-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[(3-benzamido-4-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid (CID 120542791) is 4-[[(3-benzamido-4-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[(3-benzamido-4-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[(3-benzamido-4-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid is Cc1ccc(C(=O)NCC2(C(=O)O)CCOCC2)cc1NC(=O)c1ccccc1.
What is the InChIKey of 4-[[(3-benzamido-4-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid?
The InChIKey is JJUPCCXDPFJRJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O5/c1-15-7-8-17(13-18(15)24-20(26)16-5-3-2-4-6-16)19(25)23-14-22(21(27)28)9-11-29-12-10-22/h2-8,13H,9-12,14H2,1H3,(H,23,25)(H,24,26)(H,27,28).
What are the key properties of 4-[[(3-benzamido-4-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid?
4-[[(3-benzamido-4-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid has a molecular weight of 396.44 g/mol, XLogP of 2.86, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-benzamido-4-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 120542791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).