[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 2-[(3,4-dimethylbenzoyl)amino]acetate

C22H25N3O5 — CID 27323808

IUPAC[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 2-[(3,4-dimethylbenzoyl)amino]acetate
SMILESCc1ccc(C(=O)NCC(=O)OCC(=O)N(CCC(N)=O)c2ccccc2)cc1C
InChIInChI=1S/C22H25N3O5/c1-15-8-9-17(12-16(15)2)22(29)24-13-21(28)30-14-20(27)25(11-10-19(23)26)18-6-4-3-5-7-18/h3-9,12H,10-11,13-14H2,1-2H3,(H2,23,26)(H,24,29)
InChIKeyBDCDZVWAWUMSMW-UHFFFAOYSA-N
MW411.46 g/mol
LogP1.49
Rot. Bonds9

About [2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 2-[(3,4-dimethylbenzoyl)amino]acetate

[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 2-[(3,4-dimethylbenzoyl)amino]acetate (PubChem CID 27323808) has the molecular formula C22H25N3O5 and a molecular weight of 411.46 g/mol. Its IUPAC name is [2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 2-[(3,4-dimethylbenzoyl)amino]acetate.

Molecular Properties

Compound Name[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 2-[(3,4-dimethylbenzoyl)amino]acetate
PubChem CID27323808
Molecular FormulaC22H25N3O5
Molecular Weight411.46 g/mol
Exact Mass411.18
IUPAC Name[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 2-[(3,4-dimethylbenzoyl)amino]acetate
SMILESCc1ccc(C(=O)NCC(=O)OCC(=O)N(CCC(N)=O)c2ccccc2)cc1C
InChIInChI=1S/C22H25N3O5/c1-15-8-9-17(12-16(15)2)22(29)24-13-21(28)30-14-20(27)25(11-10-19(23)26)18-6-4-3-5-7-18/h3-9,12H,10-11,13-14H2,1-2H3,(H2,23,26)(H,24,29)
InChIKeyBDCDZVWAWUMSMW-UHFFFAOYSA-N
XLogP1.49
TPSA118.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 2-[(3,4-dimethylbenzoyl)amino]acetate with MolForge

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Related Compounds

[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 2-[(2-methoxybenzoyl)amino]acetate
CID 24526856
[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 2-[(2-phenylacetyl)amino]acetate
CID 46644800
[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 4-benzoylbenzoate
CID 24526690
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-(naphthalene-2-carbonylamino)acetate
CID 7881034
[2-(ethoxycarbonylamino)-2-oxoethyl] 2-[(3,4-dimethylbenzoyl)amino]acetate
CID 7885139
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883552
[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 27312565
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate
CID 35650213
[2-(4-methylanilino)-2-oxoethyl] 2-[(3,4-dimethylbenzoyl)amino]acetate
CID 7885307
[2-(4-ethoxyphenyl)-2-oxoethyl] 2-[(3,4-dimethylbenzoyl)amino]acetate
CID 7885033
[2-(2-methoxyanilino)-2-oxoethyl] 2-[(3,4-dimethylbenzoyl)amino]acetate
CID 7885360
[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-[(3,4-dimethylbenzoyl)amino]acetate
CID 7885174

Frequently Asked Questions

What is the IUPAC name of [2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 2-[(3,4-dimethylbenzoyl)amino]acetate?
The IUPAC name of [2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 2-[(3,4-dimethylbenzoyl)amino]acetate (CID 27323808) is [2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 2-[(3,4-dimethylbenzoyl)amino]acetate.
What is the SMILES notation for [2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 2-[(3,4-dimethylbenzoyl)amino]acetate?
The canonical SMILES for [2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 2-[(3,4-dimethylbenzoyl)amino]acetate is Cc1ccc(C(=O)NCC(=O)OCC(=O)N(CCC(N)=O)c2ccccc2)cc1C.
What is the InChIKey of [2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 2-[(3,4-dimethylbenzoyl)amino]acetate?
The InChIKey is BDCDZVWAWUMSMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5/c1-15-8-9-17(12-16(15)2)22(29)24-13-21(28)30-14-20(27)25(11-10-19(23)26)18-6-4-3-5-7-18/h3-9,12H,10-11,13-14H2,1-2H3,(H2,23,26)(H,24,29).
What are the key properties of [2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 2-[(3,4-dimethylbenzoyl)amino]acetate?
[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 2-[(3,4-dimethylbenzoyl)amino]acetate has a molecular weight of 411.46 g/mol, XLogP of 1.49, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 2-[(3,4-dimethylbenzoyl)amino]acetate is sourced from PubChem (CID 27323808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).