2-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(5-chloro-2-methoxyphenyl)methyl]propanamide

C19H16BrClN2O4 — CID 112833773

IUPAC2-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(5-chloro-2-methoxyphenyl)methyl]propanamide
SMILESCOc1ccc(Cl)cc1CNC(=O)C(C)N1C(=O)c2ccc(Br)cc2C1=O
InChIInChI=1S/C19H16BrClN2O4/c1-10(17(24)22-9-11-7-13(21)4-6-16(11)27-2)23-18(25)14-5-3-12(20)8-15(14)19(23)26/h3-8,10H,9H2,1-2H3,(H,22,24)
InChIKeyBWBVDFHDSLDPAU-UHFFFAOYSA-N
MW451.70 g/mol
LogP3.41
Rot. Bonds5

About 2-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(5-chloro-2-methoxyphenyl)methyl]propanamide

2-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(5-chloro-2-methoxyphenyl)methyl]propanamide (PubChem CID 112833773) has the molecular formula C19H16BrClN2O4 and a molecular weight of 451.70 g/mol. Its IUPAC name is 2-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(5-chloro-2-methoxyphenyl)methyl]propanamide.

Molecular Properties

Compound Name2-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(5-chloro-2-methoxyphenyl)methyl]propanamide
PubChem CID112833773
Molecular FormulaC19H16BrClN2O4
Molecular Weight451.70 g/mol
Exact Mass450.00
IUPAC Name2-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(5-chloro-2-methoxyphenyl)methyl]propanamide
SMILESCOc1ccc(Cl)cc1CNC(=O)C(C)N1C(=O)c2ccc(Br)cc2C1=O
InChIInChI=1S/C19H16BrClN2O4/c1-10(17(24)22-9-11-7-13(21)4-6-16(11)27-2)23-18(25)14-5-3-12(20)8-15(14)19(23)26/h3-8,10H,9H2,1-2H3,(H,22,24)
InChIKeyBWBVDFHDSLDPAU-UHFFFAOYSA-N
XLogP3.41
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.70
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-chloro-2-methoxyphenyl)methyl]carbamoyl bromide
CID 115193549
(2S)-2-amino-N-[(5-chloro-2-methoxyphenyl)methyl]propanamide;hydrochloride
CID 119296049
1-[(5-chloro-2-methoxyphenyl)methyl]-3-propan-2-ylurea
CID 47216838
(2R)-N-[(2-chlorophenyl)methyl]-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 2495850
(2R)-N-[(3-chlorophenyl)methyl]-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 2457939
methyl N-[(5-bromo-2-methoxyphenyl)methyl]carbamate
CID 110780679
4-bromo-2-chloro-N-[(5-chloro-2-methoxyphenyl)methyl]aniline
CID 43410874
N-[2-(5-bromo-2-methoxyphenyl)ethyl]-2-methylpropanamide
CID 110788017
N-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]-1,3-dioxo-2-propan-2-ylisoindole-5-carboxamide
CID 108540184
N-[(5-chloro-2-methoxyphenyl)methyl]-2-(ethylamino)acetamide
CID 115157863
N-[(5-bromo-2-methoxyphenyl)methyl]-3-[(4-chlorophenyl)methylsulfanyl]propanamide
CID 5179110
3-chloro-N-[(5-chloro-2-methoxyphenyl)methyl]propanamide
CID 82110952

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(5-chloro-2-methoxyphenyl)methyl]propanamide?
The IUPAC name of 2-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(5-chloro-2-methoxyphenyl)methyl]propanamide (CID 112833773) is 2-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(5-chloro-2-methoxyphenyl)methyl]propanamide.
What is the SMILES notation for 2-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(5-chloro-2-methoxyphenyl)methyl]propanamide?
The canonical SMILES for 2-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(5-chloro-2-methoxyphenyl)methyl]propanamide is COc1ccc(Cl)cc1CNC(=O)C(C)N1C(=O)c2ccc(Br)cc2C1=O.
What is the InChIKey of 2-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(5-chloro-2-methoxyphenyl)methyl]propanamide?
The InChIKey is BWBVDFHDSLDPAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrClN2O4/c1-10(17(24)22-9-11-7-13(21)4-6-16(11)27-2)23-18(25)14-5-3-12(20)8-15(14)19(23)26/h3-8,10H,9H2,1-2H3,(H,22,24).
What are the key properties of 2-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(5-chloro-2-methoxyphenyl)methyl]propanamide?
2-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(5-chloro-2-methoxyphenyl)methyl]propanamide has a molecular weight of 451.70 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(5-chloro-2-methoxyphenyl)methyl]propanamide is sourced from PubChem (CID 112833773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).