N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-2-butyl-1,3-dioxoisoindole-5-carboxamide

C25H27BrN2O4 — CID 55863240

IUPACN-[[4-(3-bromophenyl)oxan-4-yl]methyl]-2-butyl-1,3-dioxoisoindole-5-carboxamide
SMILESCCCCN1C(=O)c2ccc(C(=O)NCC3(c4cccc(Br)c4)CCOCC3)cc2C1=O
InChIInChI=1S/C25H27BrN2O4/c1-2-3-11-28-23(30)20-8-7-17(14-21(20)24(28)31)22(29)27-16-25(9-12-32-13-10-25)18-5-4-6-19(26)15-18/h4-8,14-15H,2-3,9-13,16H2,1H3,(H,27,29)
InChIKeyVVRSKRGQWKTAOK-UHFFFAOYSA-N
MW499.41 g/mol
LogP4.32
Rot. Bonds7

About N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-2-butyl-1,3-dioxoisoindole-5-carboxamide

N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-2-butyl-1,3-dioxoisoindole-5-carboxamide (PubChem CID 55863240) has the molecular formula C25H27BrN2O4 and a molecular weight of 499.41 g/mol. Its IUPAC name is N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-2-butyl-1,3-dioxoisoindole-5-carboxamide.

Molecular Properties

Compound NameN-[[4-(3-bromophenyl)oxan-4-yl]methyl]-2-butyl-1,3-dioxoisoindole-5-carboxamide
PubChem CID55863240
Molecular FormulaC25H27BrN2O4
Molecular Weight499.41 g/mol
Exact Mass498.12
IUPAC NameN-[[4-(3-bromophenyl)oxan-4-yl]methyl]-2-butyl-1,3-dioxoisoindole-5-carboxamide
SMILESCCCCN1C(=O)c2ccc(C(=O)NCC3(c4cccc(Br)c4)CCOCC3)cc2C1=O
InChIInChI=1S/C25H27BrN2O4/c1-2-3-11-28-23(30)20-8-7-17(14-21(20)24(28)31)22(29)27-16-25(9-12-32-13-10-25)18-5-4-6-19(26)15-18/h4-8,14-15H,2-3,9-13,16H2,1H3,(H,27,29)
InChIKeyVVRSKRGQWKTAOK-UHFFFAOYSA-N
XLogP4.32
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.41
LogP ≤ 54.32
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-[[4-(3-bromophenyl)oxan-4-yl]methyl]-3,4-diethoxybenzamide
CID 60524869
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]octanamide
CID 60535695
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-3-methylsulfonylbenzamide
CID 55889890
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-4-(carbamoylamino)benzamide
CID 60524682
2-butyl-N-(2-hydroxyethyl)-1,3-dioxoisoindole-5-carboxamide
CID 78783512
2-butyl-N-[2-(ethylamino)ethyl]-1,3-dioxoisoindole-5-carboxamide
CID 119508444
2-methyl-1,3-dioxo-N-[(1-phenylcyclopentyl)methyl]isoindole-5-carboxamide
CID 24586290
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-5-methylthiophene-2-carboxamide
CID 55865433
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-5-chloro-2-fluorobenzamide
CID 55865048
2-butyl-N-[2-(ethylamino)ethyl]-1,3-dioxoisoindole-5-carboxamide;hydrochloride
CID 119508443
2-butyl-N-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide
CID 24538597
2-butyl-N-methyl-1,3-dioxoisoindole-5-carboxamide
CID 47099803

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-2-butyl-1,3-dioxoisoindole-5-carboxamide?
The IUPAC name of N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-2-butyl-1,3-dioxoisoindole-5-carboxamide (CID 55863240) is N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-2-butyl-1,3-dioxoisoindole-5-carboxamide.
What is the SMILES notation for N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-2-butyl-1,3-dioxoisoindole-5-carboxamide?
The canonical SMILES for N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-2-butyl-1,3-dioxoisoindole-5-carboxamide is CCCCN1C(=O)c2ccc(C(=O)NCC3(c4cccc(Br)c4)CCOCC3)cc2C1=O.
What is the InChIKey of N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-2-butyl-1,3-dioxoisoindole-5-carboxamide?
The InChIKey is VVRSKRGQWKTAOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrN2O4/c1-2-3-11-28-23(30)20-8-7-17(14-21(20)24(28)31)22(29)27-16-25(9-12-32-13-10-25)18-5-4-6-19(26)15-18/h4-8,14-15H,2-3,9-13,16H2,1H3,(H,27,29).
What are the key properties of N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-2-butyl-1,3-dioxoisoindole-5-carboxamide?
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-2-butyl-1,3-dioxoisoindole-5-carboxamide has a molecular weight of 499.41 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-2-butyl-1,3-dioxoisoindole-5-carboxamide is sourced from PubChem (CID 55863240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).