3-(7-bromo-3-oxo-1H-isoindol-2-yl)-N-[5-chloro-2-(cyclopropylamino)phenyl]propanamide

C20H19BrClN3O2 — CID 67516500

IUPAC3-(7-bromo-3-oxo-1H-isoindol-2-yl)-N-[5-chloro-2-(cyclopropylamino)phenyl]propanamide
SMILESO=C(CCN1Cc2c(Br)cccc2C1=O)Nc1cc(Cl)ccc1NC1CC1
InChIInChI=1S/C20H19BrClN3O2/c21-16-3-1-2-14-15(16)11-25(20(14)27)9-8-19(26)24-18-10-12(22)4-7-17(18)23-13-5-6-13/h1-4,7,10,13,23H,5-6,8-9,11H2,(H,24,26)
InChIKeyXWJDUUHGPQVKHK-UHFFFAOYSA-N
MW448.75 g/mol
LogP4.66
Rot. Bonds6

About 3-(7-bromo-3-oxo-1H-isoindol-2-yl)-N-[5-chloro-2-(cyclopropylamino)phenyl]propanamide

3-(7-bromo-3-oxo-1H-isoindol-2-yl)-N-[5-chloro-2-(cyclopropylamino)phenyl]propanamide (PubChem CID 67516500) has the molecular formula C20H19BrClN3O2 and a molecular weight of 448.75 g/mol. Its IUPAC name is 3-(7-bromo-3-oxo-1H-isoindol-2-yl)-N-[5-chloro-2-(cyclopropylamino)phenyl]propanamide.

Molecular Properties

Compound Name3-(7-bromo-3-oxo-1H-isoindol-2-yl)-N-[5-chloro-2-(cyclopropylamino)phenyl]propanamide
PubChem CID67516500
Molecular FormulaC20H19BrClN3O2
Molecular Weight448.75 g/mol
Exact Mass447.03
IUPAC Name3-(7-bromo-3-oxo-1H-isoindol-2-yl)-N-[5-chloro-2-(cyclopropylamino)phenyl]propanamide
SMILESO=C(CCN1Cc2c(Br)cccc2C1=O)Nc1cc(Cl)ccc1NC1CC1
InChIInChI=1S/C20H19BrClN3O2/c21-16-3-1-2-14-15(16)11-25(20(14)27)9-8-19(26)24-18-10-12(22)4-7-17(18)23-13-5-6-13/h1-4,7,10,13,23H,5-6,8-9,11H2,(H,24,26)
InChIKeyXWJDUUHGPQVKHK-UHFFFAOYSA-N
XLogP4.66
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.75
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-N-[5-chloro-2-(cyclopropylamino)phenyl]propanamide
CID 119856759
N-[5-chloro-2-(cyclopropylamino)phenyl]-2-(2-oxo-1-pyridinyl)acetamide
CID 71971049
N-(5-chloro-2-fluorophenyl)-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 2664572
N-(2-amino-4-chlorophenyl)-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 28867517
ethyl 4-[4-chloro-2-(1,2,2-tricyanoethenylamino)anilino]piperidine-1-carboxylate
CID 168609938
4-amino-N-[5-chloro-2-(cyclopropylamino)phenyl]-3-methoxybutanamide
CID 120595674
N-(2-bromo-4-chlorophenyl)-3-chloropropanamide
CID 81264246
N-(2-bromo-4-chlorophenyl)-3-(oxolan-2-yl)propanamide
CID 81027186
[5-chloro-2-(cyclopropylamino)phenyl]-phenylmethanone
CID 14598884
N-(2-benzoyl-4-chlorophenyl)-3-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide
CID 98124354
N-(2-benzoyl-4-chlorophenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)propanamide
CID 2924606
N-(2-bromophenyl)-3-(5-chloro-2-methylanilino)propanamide
CID 109038471

Frequently Asked Questions

What is the IUPAC name of 3-(7-bromo-3-oxo-1H-isoindol-2-yl)-N-[5-chloro-2-(cyclopropylamino)phenyl]propanamide?
The IUPAC name of 3-(7-bromo-3-oxo-1H-isoindol-2-yl)-N-[5-chloro-2-(cyclopropylamino)phenyl]propanamide (CID 67516500) is 3-(7-bromo-3-oxo-1H-isoindol-2-yl)-N-[5-chloro-2-(cyclopropylamino)phenyl]propanamide.
What is the SMILES notation for 3-(7-bromo-3-oxo-1H-isoindol-2-yl)-N-[5-chloro-2-(cyclopropylamino)phenyl]propanamide?
The canonical SMILES for 3-(7-bromo-3-oxo-1H-isoindol-2-yl)-N-[5-chloro-2-(cyclopropylamino)phenyl]propanamide is O=C(CCN1Cc2c(Br)cccc2C1=O)Nc1cc(Cl)ccc1NC1CC1.
What is the InChIKey of 3-(7-bromo-3-oxo-1H-isoindol-2-yl)-N-[5-chloro-2-(cyclopropylamino)phenyl]propanamide?
The InChIKey is XWJDUUHGPQVKHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrClN3O2/c21-16-3-1-2-14-15(16)11-25(20(14)27)9-8-19(26)24-18-10-12(22)4-7-17(18)23-13-5-6-13/h1-4,7,10,13,23H,5-6,8-9,11H2,(H,24,26).
What are the key properties of 3-(7-bromo-3-oxo-1H-isoindol-2-yl)-N-[5-chloro-2-(cyclopropylamino)phenyl]propanamide?
3-(7-bromo-3-oxo-1H-isoindol-2-yl)-N-[5-chloro-2-(cyclopropylamino)phenyl]propanamide has a molecular weight of 448.75 g/mol, XLogP of 4.66, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-bromo-3-oxo-1H-isoindol-2-yl)-N-[5-chloro-2-(cyclopropylamino)phenyl]propanamide is sourced from PubChem (CID 67516500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).