(4-benzamidophenyl) 3-(2,2-dimethylpropanoylamino)benzoate

C25H24N2O4 — CID 35189238

IUPAC(4-benzamidophenyl) 3-(2,2-dimethylpropanoylamino)benzoate
SMILESCC(C)(C)C(=O)Nc1cccc(C(=O)Oc2ccc(NC(=O)c3ccccc3)cc2)c1
InChIInChI=1S/C25H24N2O4/c1-25(2,3)24(30)27-20-11-7-10-18(16-20)23(29)31-21-14-12-19(13-15-21)26-22(28)17-8-5-4-6-9-17/h4-16H,1-3H3,(H,26,28)(H,27,30)
InChIKeyNCTZPOJBTGWNII-UHFFFAOYSA-N
MW416.48 g/mol
LogP5.14
Rot. Bonds5

About (4-benzamidophenyl) 3-(2,2-dimethylpropanoylamino)benzoate

(4-benzamidophenyl) 3-(2,2-dimethylpropanoylamino)benzoate (PubChem CID 35189238) has the molecular formula C25H24N2O4 and a molecular weight of 416.48 g/mol. Its IUPAC name is (4-benzamidophenyl) 3-(2,2-dimethylpropanoylamino)benzoate.

Molecular Properties

Compound Name(4-benzamidophenyl) 3-(2,2-dimethylpropanoylamino)benzoate
PubChem CID35189238
Molecular FormulaC25H24N2O4
Molecular Weight416.48 g/mol
Exact Mass416.17
IUPAC Name(4-benzamidophenyl) 3-(2,2-dimethylpropanoylamino)benzoate
SMILESCC(C)(C)C(=O)Nc1cccc(C(=O)Oc2ccc(NC(=O)c3ccccc3)cc2)c1
InChIInChI=1S/C25H24N2O4/c1-25(2,3)24(30)27-20-11-7-10-18(16-20)23(29)31-21-14-12-19(13-15-21)26-22(28)17-8-5-4-6-9-17/h4-16H,1-3H3,(H,26,28)(H,27,30)
InChIKeyNCTZPOJBTGWNII-UHFFFAOYSA-N
XLogP5.14
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.48
LogP ≤ 55.14
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

(4-benzamidophenyl) benzoate
CID 569583
3-(2,2-dimethylpropanoylamino)-N-(4-hydroxyphenyl)benzamide
CID 789614
N-(4-bromophenyl)-3-(2,2-dimethylpropanoylamino)benzamide
CID 1368374
N-(4-carbamoylphenyl)-3-(2,2-dimethylpropanoylamino)benzamide
CID 29404148
(4-benzamidophenyl) 3-ethoxybenzoate
CID 55883088
(4-benzamidophenyl) 4-carbamoylbenzoate
CID 35623223
2-[3-[[4-(2,2-dimethylpropanoylamino)benzoyl]amino]phenoxy]acetic acid
CID 17297148
3-[[3-(2,2-dimethylpropanoylamino)benzoyl]amino]-N-methylbenzamide
CID 134050295
3-[[3-(2,2-dimethylpropanoylamino)benzoyl]amino]benzamide
CID 17297099
[4-(2-oxopyrrolidin-1-yl)phenyl] 3-(2,2-dimethylpropanoylamino)benzoate
CID 35435866
3-(2,2-dimethylpropanoylamino)-N-[6-[[3-(2,2-dimethylpropanoylamino)benzoyl]amino]-9H-fluoren-3-yl]benzamide
CID 2849840
N-(3-acetylphenyl)-3,5-bis(2,2-dimethylpropanoylamino)benzamide
CID 17171661

Frequently Asked Questions

What is the IUPAC name of (4-benzamidophenyl) 3-(2,2-dimethylpropanoylamino)benzoate?
The IUPAC name of (4-benzamidophenyl) 3-(2,2-dimethylpropanoylamino)benzoate (CID 35189238) is (4-benzamidophenyl) 3-(2,2-dimethylpropanoylamino)benzoate.
What is the SMILES notation for (4-benzamidophenyl) 3-(2,2-dimethylpropanoylamino)benzoate?
The canonical SMILES for (4-benzamidophenyl) 3-(2,2-dimethylpropanoylamino)benzoate is CC(C)(C)C(=O)Nc1cccc(C(=O)Oc2ccc(NC(=O)c3ccccc3)cc2)c1.
What is the InChIKey of (4-benzamidophenyl) 3-(2,2-dimethylpropanoylamino)benzoate?
The InChIKey is NCTZPOJBTGWNII-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O4/c1-25(2,3)24(30)27-20-11-7-10-18(16-20)23(29)31-21-14-12-19(13-15-21)26-22(28)17-8-5-4-6-9-17/h4-16H,1-3H3,(H,26,28)(H,27,30).
What are the key properties of (4-benzamidophenyl) 3-(2,2-dimethylpropanoylamino)benzoate?
(4-benzamidophenyl) 3-(2,2-dimethylpropanoylamino)benzoate has a molecular weight of 416.48 g/mol, XLogP of 5.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzamidophenyl) 3-(2,2-dimethylpropanoylamino)benzoate is sourced from PubChem (CID 35189238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).