1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-butan-2-ylurea

C16H20BrN3O3 — CID 108889731

IUPAC1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-butan-2-ylurea
SMILESCCC(C)NC(=O)NCCCN1C(=O)c2ccc(Br)cc2C1=O
InChIInChI=1S/C16H20BrN3O3/c1-3-10(2)19-16(23)18-7-4-8-20-14(21)12-6-5-11(17)9-13(12)15(20)22/h5-6,9-10H,3-4,7-8H2,1-2H3,(H2,18,19,23)
InChIKeyYZKRBTLTLCRYSY-UHFFFAOYSA-N
MW382.26 g/mol
LogP2.53
Rot. Bonds6

About 1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-butan-2-ylurea

1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-butan-2-ylurea (PubChem CID 108889731) has the molecular formula C16H20BrN3O3 and a molecular weight of 382.26 g/mol. Its IUPAC name is 1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-butan-2-ylurea.

Molecular Properties

Compound Name1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-butan-2-ylurea
PubChem CID108889731
Molecular FormulaC16H20BrN3O3
Molecular Weight382.26 g/mol
Exact Mass381.07
IUPAC Name1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-butan-2-ylurea
SMILESCCC(C)NC(=O)NCCCN1C(=O)c2ccc(Br)cc2C1=O
InChIInChI=1S/C16H20BrN3O3/c1-3-10(2)19-16(23)18-7-4-8-20-14(21)12-6-5-11(17)9-13(12)15(20)22/h5-6,9-10H,3-4,7-8H2,1-2H3,(H2,18,19,23)
InChIKeyYZKRBTLTLCRYSY-UHFFFAOYSA-N
XLogP2.53
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.26
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(2-methylpropyl)urea
CID 108889727
1-butan-2-yl-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea
CID 108890103
1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-[3-(diethylamino)propyl]urea
CID 108889863
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-butoxypropyl)urea
CID 108889738
1-butan-2-yl-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]urea
CID 108874830
1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-[[4-(hydroxymethyl)phenyl]methyl]urea
CID 108890008
5-bromo-2-[3-(methylamino)propyl]isoindole-1,3-dione
CID 61351323
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-(2-tert-butylphenyl)urea
CID 108889921
1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-(5-methyl-2-pyridinyl)urea
CID 108890031
2-[4-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propylcarbamoylamino]phenyl]acetic acid
CID 108889840

Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-butan-2-ylurea?
The IUPAC name of 1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-butan-2-ylurea (CID 108889731) is 1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-butan-2-ylurea.
What is the SMILES notation for 1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-butan-2-ylurea?
The canonical SMILES for 1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-butan-2-ylurea is CCC(C)NC(=O)NCCCN1C(=O)c2ccc(Br)cc2C1=O.
What is the InChIKey of 1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-butan-2-ylurea?
The InChIKey is YZKRBTLTLCRYSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN3O3/c1-3-10(2)19-16(23)18-7-4-8-20-14(21)12-6-5-11(17)9-13(12)15(20)22/h5-6,9-10H,3-4,7-8H2,1-2H3,(H2,18,19,23).
What are the key properties of 1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-butan-2-ylurea?
1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-butan-2-ylurea has a molecular weight of 382.26 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-butan-2-ylurea is sourced from PubChem (CID 108889731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).