2-[[4-(3-bromophenyl)oxan-4-yl]amino]-N-[2-(4-ethoxyphenoxy)ethyl]acetamide

C23H29BrN2O4 — CID 60572748

IUPAC2-[[4-(3-bromophenyl)oxan-4-yl]amino]-N-[2-(4-ethoxyphenoxy)ethyl]acetamide
SMILESCCOc1ccc(OCCNC(=O)CNC2(c3cccc(Br)c3)CCOCC2)cc1
InChIInChI=1S/C23H29BrN2O4/c1-2-29-20-6-8-21(9-7-20)30-15-12-25-22(27)17-26-23(10-13-28-14-11-23)18-4-3-5-19(24)16-18/h3-9,16,26H,2,10-15,17H2,1H3,(H,25,27)
InChIKeyGPRXOSOPDWPPAY-UHFFFAOYSA-N
MW477.40 g/mol
LogP3.64
Rot. Bonds10

About 2-[[4-(3-bromophenyl)oxan-4-yl]amino]-N-[2-(4-ethoxyphenoxy)ethyl]acetamide

2-[[4-(3-bromophenyl)oxan-4-yl]amino]-N-[2-(4-ethoxyphenoxy)ethyl]acetamide (PubChem CID 60572748) has the molecular formula C23H29BrN2O4 and a molecular weight of 477.40 g/mol. Its IUPAC name is 2-[[4-(3-bromophenyl)oxan-4-yl]amino]-N-[2-(4-ethoxyphenoxy)ethyl]acetamide.

Molecular Properties

Compound Name2-[[4-(3-bromophenyl)oxan-4-yl]amino]-N-[2-(4-ethoxyphenoxy)ethyl]acetamide
PubChem CID60572748
Molecular FormulaC23H29BrN2O4
Molecular Weight477.40 g/mol
Exact Mass476.13
IUPAC Name2-[[4-(3-bromophenyl)oxan-4-yl]amino]-N-[2-(4-ethoxyphenoxy)ethyl]acetamide
SMILESCCOc1ccc(OCCNC(=O)CNC2(c3cccc(Br)c3)CCOCC2)cc1
InChIInChI=1S/C23H29BrN2O4/c1-2-29-20-6-8-21(9-7-20)30-15-12-25-22(27)17-26-23(10-13-28-14-11-23)18-4-3-5-19(24)16-18/h3-9,16,26H,2,10-15,17H2,1H3,(H,25,27)
InChIKeyGPRXOSOPDWPPAY-UHFFFAOYSA-N
XLogP3.64
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.40
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3-bromophenoxy)ethyl]-2-(4-ethoxyphenyl)acetamide
CID 55920744
2-[2-[[4-(3-bromophenyl)oxan-4-yl]amino]ethoxy]ethanol
CID 111332754
N-[2-(3-bromophenoxy)ethyl]-4-(4-fluorophenyl)oxan-4-amine
CID 86899764
4-(3-bromophenyl)-N-(3-methoxy-2-methylpropyl)oxan-4-amine
CID 86804392
4-(3-bromophenyl)-N-methyloxan-4-amine
CID 83693917
methyl N-[2-[[4-(3-bromophenyl)oxan-4-yl]amino]-2-oxoethyl]-N-methylcarbamate
CID 71886185
2-[[4-(3-bromophenyl)oxan-4-yl]amino]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 60573202
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-3,4-diethoxybenzamide
CID 60524869
3-bromo-N-[2-oxo-2-[2-(4-propan-2-ylphenoxy)ethylamino]ethyl]benzamide
CID 60515632
N-[2-(3-ethoxyphenoxy)ethyl]propanamide
CID 113100561
N-[2-(3-bromophenoxy)ethyl]butanamide
CID 113099626
N-[2-(4-ethoxyphenoxy)ethyl]-2-(3-methylphenyl)acetamide
CID 30350207

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-bromophenyl)oxan-4-yl]amino]-N-[2-(4-ethoxyphenoxy)ethyl]acetamide?
The IUPAC name of 2-[[4-(3-bromophenyl)oxan-4-yl]amino]-N-[2-(4-ethoxyphenoxy)ethyl]acetamide (CID 60572748) is 2-[[4-(3-bromophenyl)oxan-4-yl]amino]-N-[2-(4-ethoxyphenoxy)ethyl]acetamide.
What is the SMILES notation for 2-[[4-(3-bromophenyl)oxan-4-yl]amino]-N-[2-(4-ethoxyphenoxy)ethyl]acetamide?
The canonical SMILES for 2-[[4-(3-bromophenyl)oxan-4-yl]amino]-N-[2-(4-ethoxyphenoxy)ethyl]acetamide is CCOc1ccc(OCCNC(=O)CNC2(c3cccc(Br)c3)CCOCC2)cc1.
What is the InChIKey of 2-[[4-(3-bromophenyl)oxan-4-yl]amino]-N-[2-(4-ethoxyphenoxy)ethyl]acetamide?
The InChIKey is GPRXOSOPDWPPAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29BrN2O4/c1-2-29-20-6-8-21(9-7-20)30-15-12-25-22(27)17-26-23(10-13-28-14-11-23)18-4-3-5-19(24)16-18/h3-9,16,26H,2,10-15,17H2,1H3,(H,25,27).
What are the key properties of 2-[[4-(3-bromophenyl)oxan-4-yl]amino]-N-[2-(4-ethoxyphenoxy)ethyl]acetamide?
2-[[4-(3-bromophenyl)oxan-4-yl]amino]-N-[2-(4-ethoxyphenoxy)ethyl]acetamide has a molecular weight of 477.40 g/mol, XLogP of 3.64, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-bromophenyl)oxan-4-yl]amino]-N-[2-(4-ethoxyphenoxy)ethyl]acetamide is sourced from PubChem (CID 60572748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).