2-bromo-N-[2-(3-phenylpropanoylamino)ethyl]benzamide

C18H19BrN2O2 — CID 108539128

IUPAC2-bromo-N-[2-(3-phenylpropanoylamino)ethyl]benzamide
SMILESO=C(CCc1ccccc1)NCCNC(=O)c1ccccc1Br
InChIInChI=1S/C18H19BrN2O2/c19-16-9-5-4-8-15(16)18(23)21-13-12-20-17(22)11-10-14-6-2-1-3-7-14/h1-9H,10-13H2,(H,20,22)(H,21,23)
InChIKeyKHRGHLIGQUERBS-UHFFFAOYSA-N
MW375.27 g/mol
LogP2.93
Rot. Bonds7

About 2-bromo-N-[2-(3-phenylpropanoylamino)ethyl]benzamide

2-bromo-N-[2-(3-phenylpropanoylamino)ethyl]benzamide (PubChem CID 108539128) has the molecular formula C18H19BrN2O2 and a molecular weight of 375.27 g/mol. Its IUPAC name is 2-bromo-N-[2-(3-phenylpropanoylamino)ethyl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[2-(3-phenylpropanoylamino)ethyl]benzamide
PubChem CID108539128
Molecular FormulaC18H19BrN2O2
Molecular Weight375.27 g/mol
Exact Mass374.06
IUPAC Name2-bromo-N-[2-(3-phenylpropanoylamino)ethyl]benzamide
SMILESO=C(CCc1ccccc1)NCCNC(=O)c1ccccc1Br
InChIInChI=1S/C18H19BrN2O2/c19-16-9-5-4-8-15(16)18(23)21-13-12-20-17(22)11-10-14-6-2-1-3-7-14/h1-9H,10-13H2,(H,20,22)(H,21,23)
InChIKeyKHRGHLIGQUERBS-UHFFFAOYSA-N
XLogP2.93
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.27
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3-phenylpropanoylamino)ethyl]-2-sulfanylbenzamide
CID 108542237
2-bromo-N-[2-(butanoylamino)ethyl]benzamide
CID 108571199
2-bromo-N-[2-[3-(3,4-dimethoxyphenyl)propanoylamino]ethyl]benzamide
CID 108539137
2-bromo-N-[2-[(2-chloroacetyl)amino]ethyl]benzamide
CID 108571223
2-bromo-N-[2-(3,3-dimethylbutanoylamino)ethyl]benzamide
CID 108571210
N-[2-(3-phenylpropanoylamino)ethyl]butanamide
CID 108573772
N-[2-[acetyl(2-phenylethyl)amino]ethyl]-2-bromobenzamide
CID 113055545
tert-butyl N-[3-[2-[(2-bromobenzoyl)amino]ethylamino]-3-oxopropyl]carbamate
CID 108537195
3,5-dihydroxy-N-[2-(3-phenylpropanoylamino)ethyl]benzamide
CID 108542531
8-[(2-bromobenzoyl)amino]octanoic acid
CID 10807216
2-bromo-N-(2-chloroethyl)benzamide
CID 12793324
2-iodo-N-[2-[3-(4-methylphenyl)propanoylamino]ethyl]benzamide
CID 108539180

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[2-(3-phenylpropanoylamino)ethyl]benzamide?
The IUPAC name of 2-bromo-N-[2-(3-phenylpropanoylamino)ethyl]benzamide (CID 108539128) is 2-bromo-N-[2-(3-phenylpropanoylamino)ethyl]benzamide.
What is the SMILES notation for 2-bromo-N-[2-(3-phenylpropanoylamino)ethyl]benzamide?
The canonical SMILES for 2-bromo-N-[2-(3-phenylpropanoylamino)ethyl]benzamide is O=C(CCc1ccccc1)NCCNC(=O)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-[2-(3-phenylpropanoylamino)ethyl]benzamide?
The InChIKey is KHRGHLIGQUERBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O2/c19-16-9-5-4-8-15(16)18(23)21-13-12-20-17(22)11-10-14-6-2-1-3-7-14/h1-9H,10-13H2,(H,20,22)(H,21,23).
What are the key properties of 2-bromo-N-[2-(3-phenylpropanoylamino)ethyl]benzamide?
2-bromo-N-[2-(3-phenylpropanoylamino)ethyl]benzamide has a molecular weight of 375.27 g/mol, XLogP of 2.93, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[2-(3-phenylpropanoylamino)ethyl]benzamide is sourced from PubChem (CID 108539128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).