[4-[[5-[(4-cyanobenzoyl)amino]-2-methylphenyl]carbamoyl]phenyl] acetate

C24H19N3O4 — CID 22291103

IUPAC[4-[[5-[(4-cyanobenzoyl)amino]-2-methylphenyl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(=O)Nc2cc(NC(=O)c3ccc(C#N)cc3)ccc2C)cc1
InChIInChI=1S/C24H19N3O4/c1-15-3-10-20(26-23(29)18-6-4-17(14-25)5-7-18)13-22(15)27-24(30)19-8-11-21(12-9-19)31-16(2)28/h3-13H,1-2H3,(H,26,29)(H,27,30)
InChIKeyLVRQQOKNYNJSBX-UHFFFAOYSA-N
MW413.43 g/mol
LogP4.30
Rot. Bonds5

About [4-[[5-[(4-cyanobenzoyl)amino]-2-methylphenyl]carbamoyl]phenyl] acetate

[4-[[5-[(4-cyanobenzoyl)amino]-2-methylphenyl]carbamoyl]phenyl] acetate (PubChem CID 22291103) has the molecular formula C24H19N3O4 and a molecular weight of 413.43 g/mol. Its IUPAC name is [4-[[5-[(4-cyanobenzoyl)amino]-2-methylphenyl]carbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[[5-[(4-cyanobenzoyl)amino]-2-methylphenyl]carbamoyl]phenyl] acetate
PubChem CID22291103
Molecular FormulaC24H19N3O4
Molecular Weight413.43 g/mol
Exact Mass413.14
IUPAC Name[4-[[5-[(4-cyanobenzoyl)amino]-2-methylphenyl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(=O)Nc2cc(NC(=O)c3ccc(C#N)cc3)ccc2C)cc1
InChIInChI=1S/C24H19N3O4/c1-15-3-10-20(26-23(29)18-6-4-17(14-25)5-7-18)13-22(15)27-24(30)19-8-11-21(12-9-19)31-16(2)28/h3-13H,1-2H3,(H,26,29)(H,27,30)
InChIKeyLVRQQOKNYNJSBX-UHFFFAOYSA-N
XLogP4.30
TPSA108.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[5-[(4-cyanobenzoyl)amino]-2-methylphenyl]-4-[(2-methoxyethylamino)methyl]benzamide
CID 22291082
methyl 3-[(4-acetyloxybenzoyl)amino]-4-methylbenzoate
CID 9349702
4-cyano-N-(3-hydroxy-4-methylphenyl)benzamide
CID 64792528
3-(chloromethyl)-N-[5-[(4-cyanobenzoyl)amino]-2-methylphenyl]benzamide
CID 22291059
N-(5-acetamido-2-methoxyphenyl)-4-cyanobenzamide
CID 2450406
4-N-(3-chloro-4-methylphenyl)-1-N-(4-cyanophenyl)benzene-1,4-dicarboxamide
CID 109050028
[4-[[5-(cyclohexylmethylcarbamoylamino)-2-methylphenyl]carbamoyl]phenyl] acetate
CID 10526294
1-N-(4-cyanophenyl)-4-N-(4-methoxyphenyl)benzene-1,4-dicarboxamide
CID 109050095
1-N-(4-cyanophenyl)-4-N-(2,4-dimethylphenyl)benzene-1,4-dicarboxamide
CID 109049608
5-[(4-cyanobenzoyl)amino]-2-methylbenzoyl chloride
CID 22667774
N-(4-cyanophenyl)-3-iodo-4-methylbenzamide
CID 3409554
N-(5-acetamido-2-methylphenyl)-4-prop-2-enoxybenzamide
CID 46463696

Frequently Asked Questions

What is the IUPAC name of [4-[[5-[(4-cyanobenzoyl)amino]-2-methylphenyl]carbamoyl]phenyl] acetate?
The IUPAC name of [4-[[5-[(4-cyanobenzoyl)amino]-2-methylphenyl]carbamoyl]phenyl] acetate (CID 22291103) is [4-[[5-[(4-cyanobenzoyl)amino]-2-methylphenyl]carbamoyl]phenyl] acetate.
What is the SMILES notation for [4-[[5-[(4-cyanobenzoyl)amino]-2-methylphenyl]carbamoyl]phenyl] acetate?
The canonical SMILES for [4-[[5-[(4-cyanobenzoyl)amino]-2-methylphenyl]carbamoyl]phenyl] acetate is CC(=O)Oc1ccc(C(=O)Nc2cc(NC(=O)c3ccc(C#N)cc3)ccc2C)cc1.
What is the InChIKey of [4-[[5-[(4-cyanobenzoyl)amino]-2-methylphenyl]carbamoyl]phenyl] acetate?
The InChIKey is LVRQQOKNYNJSBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O4/c1-15-3-10-20(26-23(29)18-6-4-17(14-25)5-7-18)13-22(15)27-24(30)19-8-11-21(12-9-19)31-16(2)28/h3-13H,1-2H3,(H,26,29)(H,27,30).
What are the key properties of [4-[[5-[(4-cyanobenzoyl)amino]-2-methylphenyl]carbamoyl]phenyl] acetate?
[4-[[5-[(4-cyanobenzoyl)amino]-2-methylphenyl]carbamoyl]phenyl] acetate has a molecular weight of 413.43 g/mol, XLogP of 4.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-[(4-cyanobenzoyl)amino]-2-methylphenyl]carbamoyl]phenyl] acetate is sourced from PubChem (CID 22291103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).