[4-(2-bromo-6-ethyl-4-methylphenyl)-2-cyclopropyl-2-methyl-5-oxo-1H-pyrrol-3-yl] N,N-dimethylcarbamate

C20H25BrN2O3 — CID 58971863

IUPAC[4-(2-bromo-6-ethyl-4-methylphenyl)-2-cyclopropyl-2-methyl-5-oxo-1H-pyrrol-3-yl] N,N-dimethylcarbamate
SMILESCCc1cc(C)cc(Br)c1C1=C(OC(=O)N(C)C)C(C)(C2CC2)NC1=O
InChIInChI=1S/C20H25BrN2O3/c1-6-12-9-11(2)10-14(21)15(12)16-17(26-19(25)23(4)5)20(3,13-7-8-13)22-18(16)24/h9-10,13H,6-8H2,1-5H3,(H,22,24)
InChIKeyKLKHKPDIICCRIQ-UHFFFAOYSA-N
MW421.34 g/mol
LogP4.03
Rot. Bonds4

About [4-(2-bromo-6-ethyl-4-methylphenyl)-2-cyclopropyl-2-methyl-5-oxo-1H-pyrrol-3-yl] N,N-dimethylcarbamate

[4-(2-bromo-6-ethyl-4-methylphenyl)-2-cyclopropyl-2-methyl-5-oxo-1H-pyrrol-3-yl] N,N-dimethylcarbamate (PubChem CID 58971863) has the molecular formula C20H25BrN2O3 and a molecular weight of 421.34 g/mol. Its IUPAC name is [4-(2-bromo-6-ethyl-4-methylphenyl)-2-cyclopropyl-2-methyl-5-oxo-1H-pyrrol-3-yl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[4-(2-bromo-6-ethyl-4-methylphenyl)-2-cyclopropyl-2-methyl-5-oxo-1H-pyrrol-3-yl] N,N-dimethylcarbamate
PubChem CID58971863
Molecular FormulaC20H25BrN2O3
Molecular Weight421.34 g/mol
Exact Mass420.10
IUPAC Name[4-(2-bromo-6-ethyl-4-methylphenyl)-2-cyclopropyl-2-methyl-5-oxo-1H-pyrrol-3-yl] N,N-dimethylcarbamate
SMILESCCc1cc(C)cc(Br)c1C1=C(OC(=O)N(C)C)C(C)(C2CC2)NC1=O
InChIInChI=1S/C20H25BrN2O3/c1-6-12-9-11(2)10-14(21)15(12)16-17(26-19(25)23(4)5)20(3,13-7-8-13)22-18(16)24/h9-10,13H,6-8H2,1-5H3,(H,22,24)
InChIKeyKLKHKPDIICCRIQ-UHFFFAOYSA-N
XLogP4.03
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.34
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-(2-bromo-6-ethyl-4-methylphenyl)-2-cyclopropyl-2-methyl-5-oxo-1H-pyrrol-3-yl] N,N-dimethylcarbamate?
The IUPAC name of [4-(2-bromo-6-ethyl-4-methylphenyl)-2-cyclopropyl-2-methyl-5-oxo-1H-pyrrol-3-yl] N,N-dimethylcarbamate (CID 58971863) is [4-(2-bromo-6-ethyl-4-methylphenyl)-2-cyclopropyl-2-methyl-5-oxo-1H-pyrrol-3-yl] N,N-dimethylcarbamate.
What is the SMILES notation for [4-(2-bromo-6-ethyl-4-methylphenyl)-2-cyclopropyl-2-methyl-5-oxo-1H-pyrrol-3-yl] N,N-dimethylcarbamate?
The canonical SMILES for [4-(2-bromo-6-ethyl-4-methylphenyl)-2-cyclopropyl-2-methyl-5-oxo-1H-pyrrol-3-yl] N,N-dimethylcarbamate is CCc1cc(C)cc(Br)c1C1=C(OC(=O)N(C)C)C(C)(C2CC2)NC1=O.
What is the InChIKey of [4-(2-bromo-6-ethyl-4-methylphenyl)-2-cyclopropyl-2-methyl-5-oxo-1H-pyrrol-3-yl] N,N-dimethylcarbamate?
The InChIKey is KLKHKPDIICCRIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrN2O3/c1-6-12-9-11(2)10-14(21)15(12)16-17(26-19(25)23(4)5)20(3,13-7-8-13)22-18(16)24/h9-10,13H,6-8H2,1-5H3,(H,22,24).
What are the key properties of [4-(2-bromo-6-ethyl-4-methylphenyl)-2-cyclopropyl-2-methyl-5-oxo-1H-pyrrol-3-yl] N,N-dimethylcarbamate?
[4-(2-bromo-6-ethyl-4-methylphenyl)-2-cyclopropyl-2-methyl-5-oxo-1H-pyrrol-3-yl] N,N-dimethylcarbamate has a molecular weight of 421.34 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-bromo-6-ethyl-4-methylphenyl)-2-cyclopropyl-2-methyl-5-oxo-1H-pyrrol-3-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 58971863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).