2-(4-bromophenoxy)ethyl 6-(carbamoylamino)hexanoate

C15H21BrN2O4 — CID 8860174

IUPAC2-(4-bromophenoxy)ethyl 6-(carbamoylamino)hexanoate
SMILESNC(=O)NCCCCCC(=O)OCCOc1ccc(Br)cc1
InChIInChI=1S/C15H21BrN2O4/c16-12-5-7-13(8-6-12)21-10-11-22-14(19)4-2-1-3-9-18-15(17)20/h5-8H,1-4,9-11H2,(H3,17,18,20)
InChIKeyDUSORXXIYISGFM-UHFFFAOYSA-N
MW373.25 g/mol
LogP2.60
Rot. Bonds10

About 2-(4-bromophenoxy)ethyl 6-(carbamoylamino)hexanoate

2-(4-bromophenoxy)ethyl 6-(carbamoylamino)hexanoate (PubChem CID 8860174) has the molecular formula C15H21BrN2O4 and a molecular weight of 373.25 g/mol. Its IUPAC name is 2-(4-bromophenoxy)ethyl 6-(carbamoylamino)hexanoate.

Molecular Properties

Compound Name2-(4-bromophenoxy)ethyl 6-(carbamoylamino)hexanoate
PubChem CID8860174
Molecular FormulaC15H21BrN2O4
Molecular Weight373.25 g/mol
Exact Mass372.07
IUPAC Name2-(4-bromophenoxy)ethyl 6-(carbamoylamino)hexanoate
SMILESNC(=O)NCCCCCC(=O)OCCOc1ccc(Br)cc1
InChIInChI=1S/C15H21BrN2O4/c16-12-5-7-13(8-6-12)21-10-11-22-14(19)4-2-1-3-9-18-15(17)20/h5-8H,1-4,9-11H2,(H3,17,18,20)
InChIKeyDUSORXXIYISGFM-UHFFFAOYSA-N
XLogP2.60
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.25
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

10-O-[2-(4-bromophenoxy)ethyl] 1-O-propyl decanedioate
CID 91740180
2-[2-[4-(4-aminobutyl)phenoxy]ethoxy]ethyl 6-[2-[2-[4-(4-aminobutyl)phenoxy]ethoxy]ethoxycarbonylamino]hexanoate
CID 157398979
7-amino-N-[2-(4-bromophenoxy)ethyl]heptanamide
CID 119757498
[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 6-(carbamoylamino)hexanoate
CID 8860516
(4-bromophenyl) 4-(4-bromophenoxy)butanoate
CID 14661638
2-(4-bromophenoxy)-N-(5-hydroxypentyl)acetamide
CID 107319029
2-(4-bromophenoxy)ethyl 3-[(4-oxo-4-phenylbutanoyl)amino]propanoate
CID 47011995
2-(4-bromophenoxy)ethyl 4-oxo-4-phenylbutanoate
CID 55324989
2-(4-bromophenoxy)-N-(3-phenoxypropyl)acetamide
CID 9245994
3-[[2-(4-bromophenoxy)acetyl]amino]propanamide
CID 122142658
N-[2-(4-aminophenyl)ethyl]-5-(4-bromophenoxy)pentanamide;hydrochloride
CID 119547618
2-[2-(4-pentylphenoxy)ethoxy]ethyl 6-[2-[2-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenoxy]ethoxy]ethoxycarbonylamino]hexanoate
CID 157398980

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)ethyl 6-(carbamoylamino)hexanoate?
The IUPAC name of 2-(4-bromophenoxy)ethyl 6-(carbamoylamino)hexanoate (CID 8860174) is 2-(4-bromophenoxy)ethyl 6-(carbamoylamino)hexanoate.
What is the SMILES notation for 2-(4-bromophenoxy)ethyl 6-(carbamoylamino)hexanoate?
The canonical SMILES for 2-(4-bromophenoxy)ethyl 6-(carbamoylamino)hexanoate is NC(=O)NCCCCCC(=O)OCCOc1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenoxy)ethyl 6-(carbamoylamino)hexanoate?
The InChIKey is DUSORXXIYISGFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O4/c16-12-5-7-13(8-6-12)21-10-11-22-14(19)4-2-1-3-9-18-15(17)20/h5-8H,1-4,9-11H2,(H3,17,18,20).
What are the key properties of 2-(4-bromophenoxy)ethyl 6-(carbamoylamino)hexanoate?
2-(4-bromophenoxy)ethyl 6-(carbamoylamino)hexanoate has a molecular weight of 373.25 g/mol, XLogP of 2.60, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenoxy)ethyl 6-(carbamoylamino)hexanoate is sourced from PubChem (CID 8860174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).