[1-(3-methylanilino)-1-oxopropan-2-yl] 4-(phenylcarbamoylamino)benzoate

C24H23N3O4 — CID 55374714

IUPAC[1-(3-methylanilino)-1-oxopropan-2-yl] 4-(phenylcarbamoylamino)benzoate
SMILESCc1cccc(NC(=O)C(C)OC(=O)c2ccc(NC(=O)Nc3ccccc3)cc2)c1
InChIInChI=1S/C24H23N3O4/c1-16-7-6-10-21(15-16)25-22(28)17(2)31-23(29)18-11-13-20(14-12-18)27-24(30)26-19-8-4-3-5-9-19/h3-15,17H,1-2H3,(H,25,28)(H2,26,27,30)
InChIKeyQCQZGCNTMMQHBG-UHFFFAOYSA-N
MW417.47 g/mol
LogP4.82
Rot. Bonds6

About [1-(3-methylanilino)-1-oxopropan-2-yl] 4-(phenylcarbamoylamino)benzoate

[1-(3-methylanilino)-1-oxopropan-2-yl] 4-(phenylcarbamoylamino)benzoate (PubChem CID 55374714) has the molecular formula C24H23N3O4 and a molecular weight of 417.47 g/mol. Its IUPAC name is [1-(3-methylanilino)-1-oxopropan-2-yl] 4-(phenylcarbamoylamino)benzoate.

Molecular Properties

Compound Name[1-(3-methylanilino)-1-oxopropan-2-yl] 4-(phenylcarbamoylamino)benzoate
PubChem CID55374714
Molecular FormulaC24H23N3O4
Molecular Weight417.47 g/mol
Exact Mass417.17
IUPAC Name[1-(3-methylanilino)-1-oxopropan-2-yl] 4-(phenylcarbamoylamino)benzoate
SMILESCc1cccc(NC(=O)C(C)OC(=O)c2ccc(NC(=O)Nc3ccccc3)cc2)c1
InChIInChI=1S/C24H23N3O4/c1-16-7-6-10-21(15-16)25-22(28)17(2)31-23(29)18-11-13-20(14-12-18)27-24(30)26-19-8-4-3-5-9-19/h3-15,17H,1-2H3,(H,25,28)(H2,26,27,30)
InChIKeyQCQZGCNTMMQHBG-UHFFFAOYSA-N
XLogP4.82
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-anilino-1-oxopropan-2-yl] 4-methylbenzoate
CID 2506398
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 3,5-dimethylbenzoate
CID 7749160
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-(dimethylamino)benzoate
CID 7261315
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate
CID 7838412
4-O-[(2S)-1-anilino-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7296552
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3-methylbenzoate
CID 2562778
[1-(3-methylanilino)-1-oxopropan-2-yl] 4-(methylsulfamoyl)benzoate
CID 55404140
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate
CID 7753015
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 3-iodobenzoate
CID 8011091
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2,4-dimethylbenzoate
CID 7796082
[1-(3-acetylanilino)-1-oxopropan-2-yl] 3-methylbenzoate
CID 6915148
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 7842363

Frequently Asked Questions

What is the IUPAC name of [1-(3-methylanilino)-1-oxopropan-2-yl] 4-(phenylcarbamoylamino)benzoate?
The IUPAC name of [1-(3-methylanilino)-1-oxopropan-2-yl] 4-(phenylcarbamoylamino)benzoate (CID 55374714) is [1-(3-methylanilino)-1-oxopropan-2-yl] 4-(phenylcarbamoylamino)benzoate.
What is the SMILES notation for [1-(3-methylanilino)-1-oxopropan-2-yl] 4-(phenylcarbamoylamino)benzoate?
The canonical SMILES for [1-(3-methylanilino)-1-oxopropan-2-yl] 4-(phenylcarbamoylamino)benzoate is Cc1cccc(NC(=O)C(C)OC(=O)c2ccc(NC(=O)Nc3ccccc3)cc2)c1.
What is the InChIKey of [1-(3-methylanilino)-1-oxopropan-2-yl] 4-(phenylcarbamoylamino)benzoate?
The InChIKey is QCQZGCNTMMQHBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O4/c1-16-7-6-10-21(15-16)25-22(28)17(2)31-23(29)18-11-13-20(14-12-18)27-24(30)26-19-8-4-3-5-9-19/h3-15,17H,1-2H3,(H,25,28)(H2,26,27,30).
What are the key properties of [1-(3-methylanilino)-1-oxopropan-2-yl] 4-(phenylcarbamoylamino)benzoate?
[1-(3-methylanilino)-1-oxopropan-2-yl] 4-(phenylcarbamoylamino)benzoate has a molecular weight of 417.47 g/mol, XLogP of 4.82, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-methylanilino)-1-oxopropan-2-yl] 4-(phenylcarbamoylamino)benzoate is sourced from PubChem (CID 55374714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).