[4-[[2-(2-methylpropylcarbamoyl)phenyl]carbamoyl]phenyl] acetate

C20H22N2O4 — CID 1369781

IUPAC[4-[[2-(2-methylpropylcarbamoyl)phenyl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(=O)Nc2ccccc2C(=O)NCC(C)C)cc1
InChIInChI=1S/C20H22N2O4/c1-13(2)12-21-20(25)17-6-4-5-7-18(17)22-19(24)15-8-10-16(11-9-15)26-14(3)23/h4-11,13H,12H2,1-3H3,(H,21,25)(H,22,24)
InChIKeyPWBLXXNZLFQUNK-UHFFFAOYSA-N
MW354.41 g/mol
LogP3.25
Rot. Bonds6

About [4-[[2-(2-methylpropylcarbamoyl)phenyl]carbamoyl]phenyl] acetate

[4-[[2-(2-methylpropylcarbamoyl)phenyl]carbamoyl]phenyl] acetate (PubChem CID 1369781) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is [4-[[2-(2-methylpropylcarbamoyl)phenyl]carbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[[2-(2-methylpropylcarbamoyl)phenyl]carbamoyl]phenyl] acetate
PubChem CID1369781
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name[4-[[2-(2-methylpropylcarbamoyl)phenyl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(=O)Nc2ccccc2C(=O)NCC(C)C)cc1
InChIInChI=1S/C20H22N2O4/c1-13(2)12-21-20(25)17-6-4-5-7-18(17)22-19(24)15-8-10-16(11-9-15)26-14(3)23/h4-11,13H,12H2,1-3H3,(H,21,25)(H,22,24)
InChIKeyPWBLXXNZLFQUNK-UHFFFAOYSA-N
XLogP3.25
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-[(4-tert-butylbenzoyl)amino]-N-(2-methylpropyl)benzamide
CID 1318988
3,4-dimethoxy-N-[2-(2-methylpropylcarbamoyl)phenyl]benzamide
CID 18089928
ethyl 2-[[4-(2-methylpropylcarbamoyl)benzoyl]amino]benzoate
CID 109044011
2-[[4-(ethylsulfonylamino)benzoyl]amino]-N-(2-methylpropyl)benzamide
CID 92643139
2-[[4-[dimethylsulfamoyl(methyl)amino]benzoyl]amino]-N-(2-methylpropyl)benzamide
CID 92664179
2-[[4-[methyl(methylsulfonyl)amino]benzoyl]amino]-N-(2-methylpropyl)benzamide
CID 4143005
[4-[[2-[(2R)-butan-2-yl]phenyl]carbamoyl]phenyl] acetate
CID 41121356
3-fluoro-4-methyl-N-[2-(2-methylpropylcarbamoyl)phenyl]benzamide
CID 34732619
2-[(4-propan-2-yloxybenzoyl)amino]-N-propylbenzamide
CID 4951942
N-(2-methylpropyl)-2-[[4-(4-methylpyrazol-1-yl)benzoyl]amino]benzamide
CID 55772351
2-[[4-[benzenesulfonyl(methyl)amino]benzoyl]amino]-N-(2-methylpropyl)benzamide
CID 1317789
2-[(2-ethoxybenzoyl)amino]-N-(2-methylpropyl)benzamide
CID 37003750

Frequently Asked Questions

What is the IUPAC name of [4-[[2-(2-methylpropylcarbamoyl)phenyl]carbamoyl]phenyl] acetate?
The IUPAC name of [4-[[2-(2-methylpropylcarbamoyl)phenyl]carbamoyl]phenyl] acetate (CID 1369781) is [4-[[2-(2-methylpropylcarbamoyl)phenyl]carbamoyl]phenyl] acetate.
What is the SMILES notation for [4-[[2-(2-methylpropylcarbamoyl)phenyl]carbamoyl]phenyl] acetate?
The canonical SMILES for [4-[[2-(2-methylpropylcarbamoyl)phenyl]carbamoyl]phenyl] acetate is CC(=O)Oc1ccc(C(=O)Nc2ccccc2C(=O)NCC(C)C)cc1.
What is the InChIKey of [4-[[2-(2-methylpropylcarbamoyl)phenyl]carbamoyl]phenyl] acetate?
The InChIKey is PWBLXXNZLFQUNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-13(2)12-21-20(25)17-6-4-5-7-18(17)22-19(24)15-8-10-16(11-9-15)26-14(3)23/h4-11,13H,12H2,1-3H3,(H,21,25)(H,22,24).
What are the key properties of [4-[[2-(2-methylpropylcarbamoyl)phenyl]carbamoyl]phenyl] acetate?
[4-[[2-(2-methylpropylcarbamoyl)phenyl]carbamoyl]phenyl] acetate has a molecular weight of 354.41 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-(2-methylpropylcarbamoyl)phenyl]carbamoyl]phenyl] acetate is sourced from PubChem (CID 1369781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).