N-(3-aminophenyl)-N-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propylcarbamoyl]acetamide

C20H19BrN4O4 — CID 108889881

IUPACN-(3-aminophenyl)-N-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propylcarbamoyl]acetamide
SMILESCC(=O)N(C(=O)NCCCN1C(=O)c2ccc(Br)cc2C1=O)c1cccc(N)c1
InChIInChI=1S/C20H19BrN4O4/c1-12(26)25(15-5-2-4-14(22)11-15)20(29)23-8-3-9-24-18(27)16-7-6-13(21)10-17(16)19(24)28/h2,4-7,10-11H,3,8-9,22H2,1H3,(H,23,29)
InChIKeyLFTXXKRTGANAFB-UHFFFAOYSA-N
MW459.30 g/mol
LogP2.78
Rot. Bonds5

About N-(3-aminophenyl)-N-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propylcarbamoyl]acetamide

N-(3-aminophenyl)-N-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propylcarbamoyl]acetamide (PubChem CID 108889881) has the molecular formula C20H19BrN4O4 and a molecular weight of 459.30 g/mol. Its IUPAC name is N-(3-aminophenyl)-N-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propylcarbamoyl]acetamide.

Molecular Properties

Compound NameN-(3-aminophenyl)-N-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propylcarbamoyl]acetamide
PubChem CID108889881
Molecular FormulaC20H19BrN4O4
Molecular Weight459.30 g/mol
Exact Mass458.06
IUPAC NameN-(3-aminophenyl)-N-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propylcarbamoyl]acetamide
SMILESCC(=O)N(C(=O)NCCCN1C(=O)c2ccc(Br)cc2C1=O)c1cccc(N)c1
InChIInChI=1S/C20H19BrN4O4/c1-12(26)25(15-5-2-4-14(22)11-15)20(29)23-8-3-9-24-18(27)16-7-6-13(21)10-17(16)19(24)28/h2,4-7,10-11H,3,8-9,22H2,1H3,(H,23,29)
InChIKeyLFTXXKRTGANAFB-UHFFFAOYSA-N
XLogP2.78
TPSA112.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.30
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-[3-(dimethylamino)propyl]urea
CID 108889864
1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-[3-(diethylamino)propyl]urea
CID 108889863
5-bromo-2-[3-(methylamino)propyl]isoindole-1,3-dione
CID 61351323
1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-(2-methylpropyl)urea
CID 108889727
1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-[(3-methylphenyl)methyl]urea
CID 108890011
1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-butan-2-ylurea
CID 108889731
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[3-(methylamino)propyl]butanamide
CID 119434052
1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-(3-butoxypropyl)urea
CID 108889738
1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-(2-tert-butylphenyl)urea
CID 108889921
N-(3-aminophenyl)-N-[(2-tert-butyl-1,3-dioxoisoindol-5-yl)carbamoyl]acetamide
CID 108873346
1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-(5-methyl-2-pyridinyl)urea
CID 108890031
1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-[[4-(hydroxymethyl)phenyl]methyl]urea
CID 108890008

Frequently Asked Questions

What is the IUPAC name of N-(3-aminophenyl)-N-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propylcarbamoyl]acetamide?
The IUPAC name of N-(3-aminophenyl)-N-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propylcarbamoyl]acetamide (CID 108889881) is N-(3-aminophenyl)-N-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propylcarbamoyl]acetamide.
What is the SMILES notation for N-(3-aminophenyl)-N-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propylcarbamoyl]acetamide?
The canonical SMILES for N-(3-aminophenyl)-N-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propylcarbamoyl]acetamide is CC(=O)N(C(=O)NCCCN1C(=O)c2ccc(Br)cc2C1=O)c1cccc(N)c1.
What is the InChIKey of N-(3-aminophenyl)-N-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propylcarbamoyl]acetamide?
The InChIKey is LFTXXKRTGANAFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN4O4/c1-12(26)25(15-5-2-4-14(22)11-15)20(29)23-8-3-9-24-18(27)16-7-6-13(21)10-17(16)19(24)28/h2,4-7,10-11H,3,8-9,22H2,1H3,(H,23,29).
What are the key properties of N-(3-aminophenyl)-N-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propylcarbamoyl]acetamide?
N-(3-aminophenyl)-N-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propylcarbamoyl]acetamide has a molecular weight of 459.30 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminophenyl)-N-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propylcarbamoyl]acetamide is sourced from PubChem (CID 108889881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).