N-[1-(3-bromophenyl)ethyl]-2-(1,3-dioxoisoindol-2-yl)propanamide

C19H17BrN2O3 — CID 55591432

IUPACN-[1-(3-bromophenyl)ethyl]-2-(1,3-dioxoisoindol-2-yl)propanamide
SMILESCC(NC(=O)C(C)N1C(=O)c2ccccc2C1=O)c1cccc(Br)c1
InChIInChI=1S/C19H17BrN2O3/c1-11(13-6-5-7-14(20)10-13)21-17(23)12(2)22-18(24)15-8-3-4-9-16(15)19(22)25/h3-12H,1-2H3,(H,21,23)
InChIKeyMSHYLCBCIFYNRF-UHFFFAOYSA-N
MW401.26 g/mol
LogP3.31
Rot. Bonds4

About N-[1-(3-bromophenyl)ethyl]-2-(1,3-dioxoisoindol-2-yl)propanamide

N-[1-(3-bromophenyl)ethyl]-2-(1,3-dioxoisoindol-2-yl)propanamide (PubChem CID 55591432) has the molecular formula C19H17BrN2O3 and a molecular weight of 401.26 g/mol. Its IUPAC name is N-[1-(3-bromophenyl)ethyl]-2-(1,3-dioxoisoindol-2-yl)propanamide.

Molecular Properties

Compound NameN-[1-(3-bromophenyl)ethyl]-2-(1,3-dioxoisoindol-2-yl)propanamide
PubChem CID55591432
Molecular FormulaC19H17BrN2O3
Molecular Weight401.26 g/mol
Exact Mass400.04
IUPAC NameN-[1-(3-bromophenyl)ethyl]-2-(1,3-dioxoisoindol-2-yl)propanamide
SMILESCC(NC(=O)C(C)N1C(=O)c2ccccc2C1=O)c1cccc(Br)c1
InChIInChI=1S/C19H17BrN2O3/c1-11(13-6-5-7-14(20)10-13)21-17(23)12(2)22-18(24)15-8-3-4-9-16(15)19(22)25/h3-12H,1-2H3,(H,21,23)
InChIKeyMSHYLCBCIFYNRF-UHFFFAOYSA-N
XLogP3.31
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.26
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-dioxoisoindol-2-yl)-N-(1-phenylethyl)propanamide
CID 2877850
(2S)-N-(3-bromophenyl)-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 7104334
(2S)-N-[(1S)-1-(4-chlorophenyl)ethyl]-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 8751687
N-[1-(3-bromophenyl)ethyl]-2-methylpropanamide
CID 55029103
(2S)-2-amino-N-[(1R)-1-(3-bromophenyl)ethyl]-2-phenylacetamide
CID 104898206
2,2-bis(1,3-dioxoisoindol-2-yl)-N-[(1S)-1-phenylethyl]acetamide
CID 14542722
2-amino-N-[1-(3-bromophenyl)ethyl]propanamide;hydrochloride
CID 119285491
(2S)-2-acetamido-N-[(1R)-1-(3-bromophenyl)ethyl]propanamide
CID 94823421
(2S)-2-amino-N-[1-(3-bromophenyl)ethyl]butanamide
CID 79025388
2-(1,3-dioxoisoindol-2-yl)propanehydrazide
CID 23761283
N-[1-(3-bromophenyl)ethyl]-3-phenyl-2-sulfanylpropanamide
CID 107025803
N-[(1S)-1-(3-bromophenyl)ethyl]-2-phenylacetamide
CID 28558064

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromophenyl)ethyl]-2-(1,3-dioxoisoindol-2-yl)propanamide?
The IUPAC name of N-[1-(3-bromophenyl)ethyl]-2-(1,3-dioxoisoindol-2-yl)propanamide (CID 55591432) is N-[1-(3-bromophenyl)ethyl]-2-(1,3-dioxoisoindol-2-yl)propanamide.
What is the SMILES notation for N-[1-(3-bromophenyl)ethyl]-2-(1,3-dioxoisoindol-2-yl)propanamide?
The canonical SMILES for N-[1-(3-bromophenyl)ethyl]-2-(1,3-dioxoisoindol-2-yl)propanamide is CC(NC(=O)C(C)N1C(=O)c2ccccc2C1=O)c1cccc(Br)c1.
What is the InChIKey of N-[1-(3-bromophenyl)ethyl]-2-(1,3-dioxoisoindol-2-yl)propanamide?
The InChIKey is MSHYLCBCIFYNRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN2O3/c1-11(13-6-5-7-14(20)10-13)21-17(23)12(2)22-18(24)15-8-3-4-9-16(15)19(22)25/h3-12H,1-2H3,(H,21,23).
What are the key properties of N-[1-(3-bromophenyl)ethyl]-2-(1,3-dioxoisoindol-2-yl)propanamide?
N-[1-(3-bromophenyl)ethyl]-2-(1,3-dioxoisoindol-2-yl)propanamide has a molecular weight of 401.26 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-bromophenyl)ethyl]-2-(1,3-dioxoisoindol-2-yl)propanamide is sourced from PubChem (CID 55591432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).