N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]cyclohexanecarboxamide

C27H31BrN2O5 — CID 23943112

IUPACN-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]cyclohexanecarboxamide
SMILESCOc1ccc(CCN(C(=O)C2CCCCC2)C2CC(=O)N(c3ccc(Br)cc3)C2=O)cc1OC
InChIInChI=1S/C27H31BrN2O5/c1-34-23-13-8-18(16-24(23)35-2)14-15-29(26(32)19-6-4-3-5-7-19)22-17-25(31)30(27(22)33)21-11-9-20(28)10-12-21/h8-13,16,19,22H,3-7,14-15,17H2,1-2H3
InChIKeyWSZAOTUKWCKART-UHFFFAOYSA-N
MW543.46 g/mol
LogP4.75
Rot. Bonds8

About N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]cyclohexanecarboxamide

N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]cyclohexanecarboxamide (PubChem CID 23943112) has the molecular formula C27H31BrN2O5 and a molecular weight of 543.46 g/mol. Its IUPAC name is N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]cyclohexanecarboxamide
PubChem CID23943112
Molecular FormulaC27H31BrN2O5
Molecular Weight543.46 g/mol
Exact Mass542.14
IUPAC NameN-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]cyclohexanecarboxamide
SMILESCOc1ccc(CCN(C(=O)C2CCCCC2)C2CC(=O)N(c3ccc(Br)cc3)C2=O)cc1OC
InChIInChI=1S/C27H31BrN2O5/c1-34-23-13-8-18(16-24(23)35-2)14-15-29(26(32)19-6-4-3-5-7-19)22-17-25(31)30(27(22)33)21-11-9-20(28)10-12-21/h8-13,16,19,22H,3-7,14-15,17H2,1-2H3
InChIKeyWSZAOTUKWCKART-UHFFFAOYSA-N
XLogP4.75
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.46
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]cyclohexanecarboxamide?
The IUPAC name of N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]cyclohexanecarboxamide (CID 23943112) is N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]cyclohexanecarboxamide?
The canonical SMILES for N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]cyclohexanecarboxamide is COc1ccc(CCN(C(=O)C2CCCCC2)C2CC(=O)N(c3ccc(Br)cc3)C2=O)cc1OC.
What is the InChIKey of N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]cyclohexanecarboxamide?
The InChIKey is WSZAOTUKWCKART-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31BrN2O5/c1-34-23-13-8-18(16-24(23)35-2)14-15-29(26(32)19-6-4-3-5-7-19)22-17-25(31)30(27(22)33)21-11-9-20(28)10-12-21/h8-13,16,19,22H,3-7,14-15,17H2,1-2H3.
What are the key properties of N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]cyclohexanecarboxamide?
N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]cyclohexanecarboxamide has a molecular weight of 543.46 g/mol, XLogP of 4.75, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]cyclohexanecarboxamide is sourced from PubChem (CID 23943112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).