[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-[2-(4-bromoanilino)-2-oxoethoxy]benzoate

C23H25BrN2O5 — CID 35950064

IUPAC[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-[2-(4-bromoanilino)-2-oxoethoxy]benzoate
SMILESC=C(C)CN(CC)C(=O)COC(=O)c1ccccc1OCC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C23H25BrN2O5/c1-4-26(13-16(2)3)22(28)15-31-23(29)19-7-5-6-8-20(19)30-14-21(27)25-18-11-9-17(24)10-12-18/h5-12H,2,4,13-15H2,1,3H3,(H,25,27)
InChIKeyCLAYXHBFUGJOLQ-UHFFFAOYSA-N
MW489.37 g/mol
LogP4.05
Rot. Bonds10

About [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-[2-(4-bromoanilino)-2-oxoethoxy]benzoate

[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-[2-(4-bromoanilino)-2-oxoethoxy]benzoate (PubChem CID 35950064) has the molecular formula C23H25BrN2O5 and a molecular weight of 489.37 g/mol. Its IUPAC name is [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-[2-(4-bromoanilino)-2-oxoethoxy]benzoate.

Molecular Properties

Compound Name[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-[2-(4-bromoanilino)-2-oxoethoxy]benzoate
PubChem CID35950064
Molecular FormulaC23H25BrN2O5
Molecular Weight489.37 g/mol
Exact Mass488.09
IUPAC Name[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-[2-(4-bromoanilino)-2-oxoethoxy]benzoate
SMILESC=C(C)CN(CC)C(=O)COC(=O)c1ccccc1OCC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C23H25BrN2O5/c1-4-26(13-16(2)3)22(28)15-31-23(29)19-7-5-6-8-20(19)30-14-21(27)25-18-11-9-17(24)10-12-18/h5-12H,2,4,13-15H2,1,3H3,(H,25,27)
InChIKeyCLAYXHBFUGJOLQ-UHFFFAOYSA-N
XLogP4.05
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.37
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-ethoxybenzoate
CID 55315041
[2-(diethylamino)-2-oxoethyl] 2-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethoxy]benzoate
CID 29243511
2-(2-acetylphenoxy)-N-ethyl-N-(2-methylprop-2-enyl)acetamide
CID 112781553
[2-(benzylamino)-2-oxoethyl] 2-[2-(4-bromoanilino)-2-oxoethoxy]benzoate
CID 42965792
[2-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-ethoxybenzoate
CID 9197450
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 5-bromo-2-chlorobenzoate
CID 55315118
2-[2-(4-bromoanilino)-2-oxoethoxy]-N-[2-(4-bromoanilino)-2-oxoethyl]benzamide
CID 46937197
N-benzyl-2-[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethoxy]benzamide
CID 34092355
N-(4-bromophenyl)-2-[2-[[(2-hydroxybenzoyl)amino]carbamoyl]phenoxy]acetamide
CID 30156322
ethyl 2-[2-(naphthalen-2-ylamino)-2-oxoethoxy]benzoate
CID 7694825
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] benzoate
CID 55319893
2-[2-(4-bromoanilino)-2-oxoethoxy]-N-cyclopropylbenzamide
CID 46663703

Frequently Asked Questions

What is the IUPAC name of [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-[2-(4-bromoanilino)-2-oxoethoxy]benzoate?
The IUPAC name of [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-[2-(4-bromoanilino)-2-oxoethoxy]benzoate (CID 35950064) is [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-[2-(4-bromoanilino)-2-oxoethoxy]benzoate.
What is the SMILES notation for [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-[2-(4-bromoanilino)-2-oxoethoxy]benzoate?
The canonical SMILES for [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-[2-(4-bromoanilino)-2-oxoethoxy]benzoate is C=C(C)CN(CC)C(=O)COC(=O)c1ccccc1OCC(=O)Nc1ccc(Br)cc1.
What is the InChIKey of [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-[2-(4-bromoanilino)-2-oxoethoxy]benzoate?
The InChIKey is CLAYXHBFUGJOLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrN2O5/c1-4-26(13-16(2)3)22(28)15-31-23(29)19-7-5-6-8-20(19)30-14-21(27)25-18-11-9-17(24)10-12-18/h5-12H,2,4,13-15H2,1,3H3,(H,25,27).
What are the key properties of [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-[2-(4-bromoanilino)-2-oxoethoxy]benzoate?
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-[2-(4-bromoanilino)-2-oxoethoxy]benzoate has a molecular weight of 489.37 g/mol, XLogP of 4.05, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-[2-(4-bromoanilino)-2-oxoethoxy]benzoate is sourced from PubChem (CID 35950064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).