ethyl 6-[5-[(4-bromoanilino)methyl]-2-oxoimidazolidin-4-yl]-6-oxohexanoate

C18H24BrN3O4 — CID 78335174

IUPACethyl 6-[5-[(4-bromoanilino)methyl]-2-oxoimidazolidin-4-yl]-6-oxohexanoate
SMILESCCOC(=O)CCCCC(=O)C1NC(=O)NC1CNc1ccc(Br)cc1
InChIInChI=1S/C18H24BrN3O4/c1-2-26-16(24)6-4-3-5-15(23)17-14(21-18(25)22-17)11-20-13-9-7-12(19)8-10-13/h7-10,14,17,20H,2-6,11H2,1H3,(H2,21,22,25)
InChIKeyRTARLLAITAFZIX-UHFFFAOYSA-N
MW426.31 g/mol
LogP2.60
Rot. Bonds10

About ethyl 6-[5-[(4-bromoanilino)methyl]-2-oxoimidazolidin-4-yl]-6-oxohexanoate

ethyl 6-[5-[(4-bromoanilino)methyl]-2-oxoimidazolidin-4-yl]-6-oxohexanoate (PubChem CID 78335174) has the molecular formula C18H24BrN3O4 and a molecular weight of 426.31 g/mol. Its IUPAC name is ethyl 6-[5-[(4-bromoanilino)methyl]-2-oxoimidazolidin-4-yl]-6-oxohexanoate.

Molecular Properties

Compound Nameethyl 6-[5-[(4-bromoanilino)methyl]-2-oxoimidazolidin-4-yl]-6-oxohexanoate
PubChem CID78335174
Molecular FormulaC18H24BrN3O4
Molecular Weight426.31 g/mol
Exact Mass425.10
IUPAC Nameethyl 6-[5-[(4-bromoanilino)methyl]-2-oxoimidazolidin-4-yl]-6-oxohexanoate
SMILESCCOC(=O)CCCCC(=O)C1NC(=O)NC1CNc1ccc(Br)cc1
InChIInChI=1S/C18H24BrN3O4/c1-2-26-16(24)6-4-3-5-15(23)17-14(21-18(25)22-17)11-20-13-9-7-12(19)8-10-13/h7-10,14,17,20H,2-6,11H2,1H3,(H2,21,22,25)
InChIKeyRTARLLAITAFZIX-UHFFFAOYSA-N
XLogP2.60
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.31
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-(4-bromoanilino)-6-oxohex-5-enoate
CID 176533165
ethyl 13-(4-bromophenyl)tridecanoate
CID 134946562
ethyl 4-(3-bromoanilino)butanoate
CID 67442615
ethyl 6-(4-formylanilino)hexanoate
CID 22448233
diethyl hexanedioate
CID 160747628
ethyl 4-(4-carbamoylanilino)butanoate
CID 60679098
ethyl 4-[4-bromo-2-(ethylamino)phenoxy]butanoate
CID 163273206
ethyl 3-(4-methylanilino)propanoate
CID 23052674
diethyl icosanedioate
CID 5058538
ethyl 4-[[4-(4-bromophenyl)-4-oxobutanoyl]amino]butanoate
CID 102603505
ethyl 5-(5-bromo-2-pyridinyl)pentanoate
CID 23581271
3-(4-bromoanilino)propanamide;ethane
CID 169234714

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[5-[(4-bromoanilino)methyl]-2-oxoimidazolidin-4-yl]-6-oxohexanoate?
The IUPAC name of ethyl 6-[5-[(4-bromoanilino)methyl]-2-oxoimidazolidin-4-yl]-6-oxohexanoate (CID 78335174) is ethyl 6-[5-[(4-bromoanilino)methyl]-2-oxoimidazolidin-4-yl]-6-oxohexanoate.
What is the SMILES notation for ethyl 6-[5-[(4-bromoanilino)methyl]-2-oxoimidazolidin-4-yl]-6-oxohexanoate?
The canonical SMILES for ethyl 6-[5-[(4-bromoanilino)methyl]-2-oxoimidazolidin-4-yl]-6-oxohexanoate is CCOC(=O)CCCCC(=O)C1NC(=O)NC1CNc1ccc(Br)cc1.
What is the InChIKey of ethyl 6-[5-[(4-bromoanilino)methyl]-2-oxoimidazolidin-4-yl]-6-oxohexanoate?
The InChIKey is RTARLLAITAFZIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrN3O4/c1-2-26-16(24)6-4-3-5-15(23)17-14(21-18(25)22-17)11-20-13-9-7-12(19)8-10-13/h7-10,14,17,20H,2-6,11H2,1H3,(H2,21,22,25).
What are the key properties of ethyl 6-[5-[(4-bromoanilino)methyl]-2-oxoimidazolidin-4-yl]-6-oxohexanoate?
ethyl 6-[5-[(4-bromoanilino)methyl]-2-oxoimidazolidin-4-yl]-6-oxohexanoate has a molecular weight of 426.31 g/mol, XLogP of 2.60, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[5-[(4-bromoanilino)methyl]-2-oxoimidazolidin-4-yl]-6-oxohexanoate is sourced from PubChem (CID 78335174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).