N-[4-(2-bromoacetyl)-2-ethoxyphenyl]cyclopropanecarboxamide

C14H16BrNO3 — CID 82258653

IUPACN-[4-(2-bromoacetyl)-2-ethoxyphenyl]cyclopropanecarboxamide
SMILESCCOc1cc(C(=O)CBr)ccc1NC(=O)C1CC1
InChIInChI=1S/C14H16BrNO3/c1-2-19-13-7-10(12(17)8-15)5-6-11(13)16-14(18)9-3-4-9/h5-7,9H,2-4,8H2,1H3,(H,16,18)
InChIKeyNTLARZFNQFBTLR-UHFFFAOYSA-N
MW326.19 g/mol
LogP3.01
Rot. Bonds6

About N-[4-(2-bromoacetyl)-2-ethoxyphenyl]cyclopropanecarboxamide

N-[4-(2-bromoacetyl)-2-ethoxyphenyl]cyclopropanecarboxamide (PubChem CID 82258653) has the molecular formula C14H16BrNO3 and a molecular weight of 326.19 g/mol. Its IUPAC name is N-[4-(2-bromoacetyl)-2-ethoxyphenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-(2-bromoacetyl)-2-ethoxyphenyl]cyclopropanecarboxamide
PubChem CID82258653
Molecular FormulaC14H16BrNO3
Molecular Weight326.19 g/mol
Exact Mass325.03
IUPAC NameN-[4-(2-bromoacetyl)-2-ethoxyphenyl]cyclopropanecarboxamide
SMILESCCOc1cc(C(=O)CBr)ccc1NC(=O)C1CC1
InChIInChI=1S/C14H16BrNO3/c1-2-19-13-7-10(12(17)8-15)5-6-11(13)16-14(18)9-3-4-9/h5-7,9H,2-4,8H2,1H3,(H,16,18)
InChIKeyNTLARZFNQFBTLR-UHFFFAOYSA-N
XLogP3.01
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 53.01
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-(5-acetyl-2-ethoxyphenyl)cyclopropanecarboxamide
CID 82156326
N-[4-(2-bromoacetyl)-2-ethoxyphenyl]-2,2,2-trifluoroacetamide
CID 82258660
N-[4-(2-aminoethyl)-2-ethoxyphenyl]cyclopropanecarboxamide
CID 82259679
N-[4-(2-bromobutyl)-2-ethoxyphenyl]cyclopropanecarboxamide
CID 82259351
3-amino-N-(4-bromo-2-ethoxyphenyl)cyclopentane-1-carboxamide;hydrochloride
CID 119812502
N-[4-(2-bromoethyl)-2-ethoxyphenyl]-4-butylcyclohexane-1-carboxamide
CID 82259227
N-[4-(butanoylamino)-2,5-diethoxyphenyl]cyclopropanecarboxamide
CID 1428132
4-N-(2-ethoxyphenyl)-1-N-(2-methoxyphenyl)cyclohexane-1,4-dicarboxamide
CID 109151014
2-bromo-1-(4-ethoxy-3-methylphenyl)ethanone
CID 82482827
N-[4-(3-chloropropanoylamino)-2,5-diethoxyphenyl]cyclopropanecarboxamide
CID 3173030
4-(cyclopropanecarbonylamino)-N-(2-ethoxyphenyl)benzamide
CID 2995907
N-[4-[(4-butylcyclohexanecarbonyl)amino]-2,5-diethoxyphenyl]benzamide
CID 19207017

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-bromoacetyl)-2-ethoxyphenyl]cyclopropanecarboxamide?
The IUPAC name of N-[4-(2-bromoacetyl)-2-ethoxyphenyl]cyclopropanecarboxamide (CID 82258653) is N-[4-(2-bromoacetyl)-2-ethoxyphenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-(2-bromoacetyl)-2-ethoxyphenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-(2-bromoacetyl)-2-ethoxyphenyl]cyclopropanecarboxamide is CCOc1cc(C(=O)CBr)ccc1NC(=O)C1CC1.
What is the InChIKey of N-[4-(2-bromoacetyl)-2-ethoxyphenyl]cyclopropanecarboxamide?
The InChIKey is NTLARZFNQFBTLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO3/c1-2-19-13-7-10(12(17)8-15)5-6-11(13)16-14(18)9-3-4-9/h5-7,9H,2-4,8H2,1H3,(H,16,18).
What are the key properties of N-[4-(2-bromoacetyl)-2-ethoxyphenyl]cyclopropanecarboxamide?
N-[4-(2-bromoacetyl)-2-ethoxyphenyl]cyclopropanecarboxamide has a molecular weight of 326.19 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-bromoacetyl)-2-ethoxyphenyl]cyclopropanecarboxamide is sourced from PubChem (CID 82258653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).