methyl 4-[[[4-[(3-methylbenzoyl)amino]benzoyl]amino]carbamoyl]benzoate

C24H21N3O5 — CID 17178369

IUPACmethyl 4-[[[4-[(3-methylbenzoyl)amino]benzoyl]amino]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)NNC(=O)c2ccc(NC(=O)c3cccc(C)c3)cc2)cc1
InChIInChI=1S/C24H21N3O5/c1-15-4-3-5-19(14-15)21(28)25-20-12-10-17(11-13-20)23(30)27-26-22(29)16-6-8-18(9-7-16)24(31)32-2/h3-14H,1-2H3,(H,25,28)(H,26,29)(H,27,30)
InChIKeyVGOOENIMMRGZCF-UHFFFAOYSA-N
MW431.45 g/mol
LogP3.11
Rot. Bonds5

About methyl 4-[[[4-[(3-methylbenzoyl)amino]benzoyl]amino]carbamoyl]benzoate

methyl 4-[[[4-[(3-methylbenzoyl)amino]benzoyl]amino]carbamoyl]benzoate (PubChem CID 17178369) has the molecular formula C24H21N3O5 and a molecular weight of 431.45 g/mol. Its IUPAC name is methyl 4-[[[4-[(3-methylbenzoyl)amino]benzoyl]amino]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[4-[(3-methylbenzoyl)amino]benzoyl]amino]carbamoyl]benzoate
PubChem CID17178369
Molecular FormulaC24H21N3O5
Molecular Weight431.45 g/mol
Exact Mass431.15
IUPAC Namemethyl 4-[[[4-[(3-methylbenzoyl)amino]benzoyl]amino]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)NNC(=O)c2ccc(NC(=O)c3cccc(C)c3)cc2)cc1
InChIInChI=1S/C24H21N3O5/c1-15-4-3-5-19(14-15)21(28)25-20-12-10-17(11-13-20)23(30)27-26-22(29)16-6-8-18(9-7-16)24(31)32-2/h3-14H,1-2H3,(H,25,28)(H,26,29)(H,27,30)
InChIKeyVGOOENIMMRGZCF-UHFFFAOYSA-N
XLogP3.11
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-methyl-N-[4-[[(3-methylbenzoyl)amino]carbamoyl]phenyl]benzamide
CID 3426380
methyl 4-[[2-[(3-methylbenzoyl)amino]benzoyl]amino]benzoate
CID 112762906
methyl 4-[(3-hydroxybenzoyl)amino]benzoate
CID 43404225
methyl 4-[[2-[(3-methylbenzoyl)amino]acetyl]amino]benzoate
CID 26583179
3-methyl-N-[4-[(propanoylamino)carbamoyl]phenyl]benzamide
CID 909687
methyl 3-[[(4-acetamidobenzoyl)amino]carbamoyl]benzoate
CID 17175396
N-[4-[[[2-(4-methoxyphenyl)acetyl]amino]carbamoyl]phenyl]-3-methylbenzamide
CID 3349610
N-[4-[(furan-2-carbonylamino)carbamoyl]phenyl]-3-methylbenzamide
CID 3347367
N-(4-acetamidophenyl)-3-methylbenzamide
CID 730082
methyl 4-[(3-hydroxy-5-methylbenzoyl)amino]benzoate
CID 176550811
4-chloro-N-[3-[[(3-methylbenzoyl)amino]carbamoyl]phenyl]benzamide
CID 126230741
N-[4-[[3-(4-methoxyphenyl)prop-2-enoylamino]carbamoyl]phenyl]-3-methylbenzamide
CID 3316450

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[4-[(3-methylbenzoyl)amino]benzoyl]amino]carbamoyl]benzoate?
The IUPAC name of methyl 4-[[[4-[(3-methylbenzoyl)amino]benzoyl]amino]carbamoyl]benzoate (CID 17178369) is methyl 4-[[[4-[(3-methylbenzoyl)amino]benzoyl]amino]carbamoyl]benzoate.
What is the SMILES notation for methyl 4-[[[4-[(3-methylbenzoyl)amino]benzoyl]amino]carbamoyl]benzoate?
The canonical SMILES for methyl 4-[[[4-[(3-methylbenzoyl)amino]benzoyl]amino]carbamoyl]benzoate is COC(=O)c1ccc(C(=O)NNC(=O)c2ccc(NC(=O)c3cccc(C)c3)cc2)cc1.
What is the InChIKey of methyl 4-[[[4-[(3-methylbenzoyl)amino]benzoyl]amino]carbamoyl]benzoate?
The InChIKey is VGOOENIMMRGZCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O5/c1-15-4-3-5-19(14-15)21(28)25-20-12-10-17(11-13-20)23(30)27-26-22(29)16-6-8-18(9-7-16)24(31)32-2/h3-14H,1-2H3,(H,25,28)(H,26,29)(H,27,30).
What are the key properties of methyl 4-[[[4-[(3-methylbenzoyl)amino]benzoyl]amino]carbamoyl]benzoate?
methyl 4-[[[4-[(3-methylbenzoyl)amino]benzoyl]amino]carbamoyl]benzoate has a molecular weight of 431.45 g/mol, XLogP of 3.11, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[4-[(3-methylbenzoyl)amino]benzoyl]amino]carbamoyl]benzoate is sourced from PubChem (CID 17178369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).