propyl 4-[[2-[4-(2-methoxyethylcarbamoyl)anilino]-2-oxoethyl]amino]benzoate

C22H27N3O5 — CID 54812704

IUPACpropyl 4-[[2-[4-(2-methoxyethylcarbamoyl)anilino]-2-oxoethyl]amino]benzoate
SMILESCCCOC(=O)c1ccc(NCC(=O)Nc2ccc(C(=O)NCCOC)cc2)cc1
InChIInChI=1S/C22H27N3O5/c1-3-13-30-22(28)17-6-8-18(9-7-17)24-15-20(26)25-19-10-4-16(5-11-19)21(27)23-12-14-29-2/h4-11,24H,3,12-15H2,1-2H3,(H,23,27)(H,25,26)
InChIKeyGEHNXTVLMBQQJT-UHFFFAOYSA-N
MW413.47 g/mol
LogP2.68
Rot. Bonds11

About propyl 4-[[2-[4-(2-methoxyethylcarbamoyl)anilino]-2-oxoethyl]amino]benzoate

propyl 4-[[2-[4-(2-methoxyethylcarbamoyl)anilino]-2-oxoethyl]amino]benzoate (PubChem CID 54812704) has the molecular formula C22H27N3O5 and a molecular weight of 413.47 g/mol. Its IUPAC name is propyl 4-[[2-[4-(2-methoxyethylcarbamoyl)anilino]-2-oxoethyl]amino]benzoate.

Molecular Properties

Compound Namepropyl 4-[[2-[4-(2-methoxyethylcarbamoyl)anilino]-2-oxoethyl]amino]benzoate
PubChem CID54812704
Molecular FormulaC22H27N3O5
Molecular Weight413.47 g/mol
Exact Mass413.20
IUPAC Namepropyl 4-[[2-[4-(2-methoxyethylcarbamoyl)anilino]-2-oxoethyl]amino]benzoate
SMILESCCCOC(=O)c1ccc(NCC(=O)Nc2ccc(C(=O)NCCOC)cc2)cc1
InChIInChI=1S/C22H27N3O5/c1-3-13-30-22(28)17-6-8-18(9-7-17)24-15-20(26)25-19-10-4-16(5-11-19)21(27)23-12-14-29-2/h4-11,24H,3,12-15H2,1-2H3,(H,23,27)(H,25,26)
InChIKeyGEHNXTVLMBQQJT-UHFFFAOYSA-N
XLogP2.68
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze propyl 4-[[2-[4-(2-methoxyethylcarbamoyl)anilino]-2-oxoethyl]amino]benzoate with MolForge

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Related Compounds

N-(2-methoxyethyl)-4-[[2-(4-propoxyanilino)acetyl]amino]benzamide
CID 54822703
4-[[2-(4-acetamidoanilino)-2-oxoethyl]amino]-N-(2-methoxyethyl)benzamide
CID 54836640
propyl 4-[[2-[4-(2-methoxyethoxy)anilino]-2-oxoethyl]amino]benzoate
CID 54813023
propyl 4-[[2-[4-(propanoylamino)anilino]acetyl]amino]benzoate
CID 54835426
propyl 4-[[2-[3-(propylcarbamoyl)anilino]acetyl]amino]benzoate
CID 54838891
propyl 4-[[2-(4-bromoanilino)acetyl]amino]benzoate
CID 54810937
4-[[2-(2-methoxyethylamino)-2-oxoethyl]amino]-N-propylbenzamide
CID 54835797
4-[[2-(3,4-dimethylanilino)-2-oxoethyl]amino]-N-(2-methoxyethyl)benzamide
CID 54836331
propyl 4-[[2-(4-butoxyanilino)acetyl]amino]benzoate
CID 54820220
4-[[2-[4-(ethylcarbamoyl)anilino]-2-oxoethyl]amino]-N-(3-methoxypropyl)benzamide
CID 54836454
N-(2-methoxyethyl)-4-[[2-oxo-2-(3-propoxyanilino)ethyl]amino]benzamide
CID 54836110
N-butyl-4-[[2-[4-(butylcarbamoyl)anilino]-2-oxoethyl]amino]benzamide
CID 54832366

Frequently Asked Questions

What is the IUPAC name of propyl 4-[[2-[4-(2-methoxyethylcarbamoyl)anilino]-2-oxoethyl]amino]benzoate?
The IUPAC name of propyl 4-[[2-[4-(2-methoxyethylcarbamoyl)anilino]-2-oxoethyl]amino]benzoate (CID 54812704) is propyl 4-[[2-[4-(2-methoxyethylcarbamoyl)anilino]-2-oxoethyl]amino]benzoate.
What is the SMILES notation for propyl 4-[[2-[4-(2-methoxyethylcarbamoyl)anilino]-2-oxoethyl]amino]benzoate?
The canonical SMILES for propyl 4-[[2-[4-(2-methoxyethylcarbamoyl)anilino]-2-oxoethyl]amino]benzoate is CCCOC(=O)c1ccc(NCC(=O)Nc2ccc(C(=O)NCCOC)cc2)cc1.
What is the InChIKey of propyl 4-[[2-[4-(2-methoxyethylcarbamoyl)anilino]-2-oxoethyl]amino]benzoate?
The InChIKey is GEHNXTVLMBQQJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O5/c1-3-13-30-22(28)17-6-8-18(9-7-17)24-15-20(26)25-19-10-4-16(5-11-19)21(27)23-12-14-29-2/h4-11,24H,3,12-15H2,1-2H3,(H,23,27)(H,25,26).
What are the key properties of propyl 4-[[2-[4-(2-methoxyethylcarbamoyl)anilino]-2-oxoethyl]amino]benzoate?
propyl 4-[[2-[4-(2-methoxyethylcarbamoyl)anilino]-2-oxoethyl]amino]benzoate has a molecular weight of 413.47 g/mol, XLogP of 2.68, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[[2-[4-(2-methoxyethylcarbamoyl)anilino]-2-oxoethyl]amino]benzoate is sourced from PubChem (CID 54812704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).