9-[3-(2-bromoethyl)phenyl]-N-ethoxy-8-oxononanamide

C19H28BrNO3 — CID 159637577

IUPAC9-[3-(2-bromoethyl)phenyl]-N-ethoxy-8-oxononanamide
SMILESCCONC(=O)CCCCCCC(=O)Cc1cccc(CCBr)c1
InChIInChI=1S/C19H28BrNO3/c1-2-24-21-19(23)11-6-4-3-5-10-18(22)15-17-9-7-8-16(14-17)12-13-20/h7-9,14H,2-6,10-13,15H2,1H3,(H,21,23)
InChIKeyMPXXEOVYNATBLR-UHFFFAOYSA-N
MW398.34 g/mol
LogP4.14
Rot. Bonds13

About 9-[3-(2-bromoethyl)phenyl]-N-ethoxy-8-oxononanamide

9-[3-(2-bromoethyl)phenyl]-N-ethoxy-8-oxononanamide (PubChem CID 159637577) has the molecular formula C19H28BrNO3 and a molecular weight of 398.34 g/mol. Its IUPAC name is 9-[3-(2-bromoethyl)phenyl]-N-ethoxy-8-oxononanamide.

Molecular Properties

Compound Name9-[3-(2-bromoethyl)phenyl]-N-ethoxy-8-oxononanamide
PubChem CID159637577
Molecular FormulaC19H28BrNO3
Molecular Weight398.34 g/mol
Exact Mass397.13
IUPAC Name9-[3-(2-bromoethyl)phenyl]-N-ethoxy-8-oxononanamide
SMILESCCONC(=O)CCCCCCC(=O)Cc1cccc(CCBr)c1
InChIInChI=1S/C19H28BrNO3/c1-2-24-21-19(23)11-6-4-3-5-10-18(22)15-17-9-7-8-16(14-17)12-13-20/h7-9,14H,2-6,10-13,15H2,1H3,(H,21,23)
InChIKeyMPXXEOVYNATBLR-UHFFFAOYSA-N
XLogP4.14
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.34
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

cyclopentyl (2S)-2-[[3-[9-(ethoxyamino)-2,9-dioxononyl]phenyl]methoxycarbonylamino]-3-phenylpropanoate
CID 147763764
N-ethoxy-2-(3-hydroxyphenyl)acetamide
CID 62039263
2-[3-(2-bromoethyl)phenyl]ethyl acetate
CID 174492765
N-(3-phenylpropoxy)heptanamide
CID 139933276
ethyl 5-[3-(2-amino-2-oxoethyl)phenyl]pentanoate
CID 170976296
2-[[2-[3-[2-(2-acetyloxyethoxyamino)-2-oxoethyl]phenyl]acetyl]amino]oxyethyl acetate
CID 19784058
1-(3-methoxyphenyl)heptan-2-one
CID 61056670
ethyl 4-[3-(4-ethoxy-4-oxobutyl)phenyl]butanoate
CID 86073242
N-phenylmethoxyhexanamide
CID 60717350
N-ethoxy-3-(2-methylphenyl)propanamide
CID 63290155
N-ethoxy-3-pyridin-3-ylpropanamide
CID 60717875
1-phenylheptadecan-2-one
CID 12920609

Frequently Asked Questions

What is the IUPAC name of 9-[3-(2-bromoethyl)phenyl]-N-ethoxy-8-oxononanamide?
The IUPAC name of 9-[3-(2-bromoethyl)phenyl]-N-ethoxy-8-oxononanamide (CID 159637577) is 9-[3-(2-bromoethyl)phenyl]-N-ethoxy-8-oxononanamide.
What is the SMILES notation for 9-[3-(2-bromoethyl)phenyl]-N-ethoxy-8-oxononanamide?
The canonical SMILES for 9-[3-(2-bromoethyl)phenyl]-N-ethoxy-8-oxononanamide is CCONC(=O)CCCCCCC(=O)Cc1cccc(CCBr)c1.
What is the InChIKey of 9-[3-(2-bromoethyl)phenyl]-N-ethoxy-8-oxononanamide?
The InChIKey is MPXXEOVYNATBLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28BrNO3/c1-2-24-21-19(23)11-6-4-3-5-10-18(22)15-17-9-7-8-16(14-17)12-13-20/h7-9,14H,2-6,10-13,15H2,1H3,(H,21,23).
What are the key properties of 9-[3-(2-bromoethyl)phenyl]-N-ethoxy-8-oxononanamide?
9-[3-(2-bromoethyl)phenyl]-N-ethoxy-8-oxononanamide has a molecular weight of 398.34 g/mol, XLogP of 4.14, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(2-bromoethyl)phenyl]-N-ethoxy-8-oxononanamide is sourced from PubChem (CID 159637577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).