benzyl-[2-[4-(2-bromoacetyl)phenoxy]ethyl]carbamic acid

C18H18BrNO4 — CID 87975326

IUPACbenzyl-[2-[4-(2-bromoacetyl)phenoxy]ethyl]carbamic acid
SMILESO=C(CBr)c1ccc(OCCN(Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C18H18BrNO4/c19-12-17(21)15-6-8-16(9-7-15)24-11-10-20(18(22)23)13-14-4-2-1-3-5-14/h1-9H,10-13H2,(H,22,23)
InChIKeySGOZUQGBEGETRH-UHFFFAOYSA-N
MW392.25 g/mol
LogP3.82
Rot. Bonds8

About benzyl-[2-[4-(2-bromoacetyl)phenoxy]ethyl]carbamic acid

benzyl-[2-[4-(2-bromoacetyl)phenoxy]ethyl]carbamic acid (PubChem CID 87975326) has the molecular formula C18H18BrNO4 and a molecular weight of 392.25 g/mol. Its IUPAC name is benzyl-[2-[4-(2-bromoacetyl)phenoxy]ethyl]carbamic acid.

Molecular Properties

Compound Namebenzyl-[2-[4-(2-bromoacetyl)phenoxy]ethyl]carbamic acid
PubChem CID87975326
Molecular FormulaC18H18BrNO4
Molecular Weight392.25 g/mol
Exact Mass391.04
IUPAC Namebenzyl-[2-[4-(2-bromoacetyl)phenoxy]ethyl]carbamic acid
SMILESO=C(CBr)c1ccc(OCCN(Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C18H18BrNO4/c19-12-17(21)15-6-8-16(9-7-15)24-11-10-20(18(22)23)13-14-4-2-1-3-5-14/h1-9H,10-13H2,(H,22,23)
InChIKeySGOZUQGBEGETRH-UHFFFAOYSA-N
XLogP3.82
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.25
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-N-[2-[benzyl-(4-propoxybenzoyl)amino]ethyl]-4-propoxybenzamide
CID 4939619
bis[4-[2-[benzyl(methyl)amino]ethoxy]phenyl]methanone
CID 90685991
2-bromo-1-[4-[3-(diethylamino)propoxy]phenyl]ethanone
CID 86591969
2-bromo-1-(4-butoxyphenyl)ethanone
CID 11288719
1-benzyl-1-[2-[4-(4-hydroxyphenyl)phenoxy]ethyl]urea
CID 54400596
4-[3-[benzyl(methyl)amino]propoxy]benzoic acid
CID 20991269
N-benzyl-N-(2-bromoethyl)-4-methoxybenzamide
CID 80656055
1-benzyl-1-[2-[4-(4-butoxyphenyl)phenoxy]ethyl]-3-methylurea
CID 54220876
2-bromo-1-(4-decoxyphenyl)ethanone
CID 13435454
N-benzyl-N-(2-bromoethyl)-2-phenoxyacetamide
CID 80633118
N-[(4-fluorophenyl)methyl]-N-(2-phenoxyethyl)acetamide
CID 22660942
ethyl 3-[benzyl-(4-propoxybenzoyl)amino]propanoate
CID 43910678

Frequently Asked Questions

What is the IUPAC name of benzyl-[2-[4-(2-bromoacetyl)phenoxy]ethyl]carbamic acid?
The IUPAC name of benzyl-[2-[4-(2-bromoacetyl)phenoxy]ethyl]carbamic acid (CID 87975326) is benzyl-[2-[4-(2-bromoacetyl)phenoxy]ethyl]carbamic acid.
What is the SMILES notation for benzyl-[2-[4-(2-bromoacetyl)phenoxy]ethyl]carbamic acid?
The canonical SMILES for benzyl-[2-[4-(2-bromoacetyl)phenoxy]ethyl]carbamic acid is O=C(CBr)c1ccc(OCCN(Cc2ccccc2)C(=O)O)cc1.
What is the InChIKey of benzyl-[2-[4-(2-bromoacetyl)phenoxy]ethyl]carbamic acid?
The InChIKey is SGOZUQGBEGETRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO4/c19-12-17(21)15-6-8-16(9-7-15)24-11-10-20(18(22)23)13-14-4-2-1-3-5-14/h1-9H,10-13H2,(H,22,23).
What are the key properties of benzyl-[2-[4-(2-bromoacetyl)phenoxy]ethyl]carbamic acid?
benzyl-[2-[4-(2-bromoacetyl)phenoxy]ethyl]carbamic acid has a molecular weight of 392.25 g/mol, XLogP of 3.82, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[2-[4-(2-bromoacetyl)phenoxy]ethyl]carbamic acid is sourced from PubChem (CID 87975326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).