N-(3-bromo-5-chloro-2-ethoxyphenyl)-4-methylpyrrolidine-3-carboxamide

C14H18BrClN2O2 — CID 63714766

IUPACN-(3-bromo-5-chloro-2-ethoxyphenyl)-4-methylpyrrolidine-3-carboxamide
SMILESCCOc1c(Br)cc(Cl)cc1NC(=O)C1CNCC1C
InChIInChI=1S/C14H18BrClN2O2/c1-3-20-13-11(15)4-9(16)5-12(13)18-14(19)10-7-17-6-8(10)2/h4-5,8,10,17H,3,6-7H2,1-2H3,(H,18,19)
InChIKeyLRAQLPUMLYVXSC-UHFFFAOYSA-N
MW361.67 g/mol
LogP3.30
Rot. Bonds4

About N-(3-bromo-5-chloro-2-ethoxyphenyl)-4-methylpyrrolidine-3-carboxamide

N-(3-bromo-5-chloro-2-ethoxyphenyl)-4-methylpyrrolidine-3-carboxamide (PubChem CID 63714766) has the molecular formula C14H18BrClN2O2 and a molecular weight of 361.67 g/mol. Its IUPAC name is N-(3-bromo-5-chloro-2-ethoxyphenyl)-4-methylpyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-(3-bromo-5-chloro-2-ethoxyphenyl)-4-methylpyrrolidine-3-carboxamide
PubChem CID63714766
Molecular FormulaC14H18BrClN2O2
Molecular Weight361.67 g/mol
Exact Mass360.02
IUPAC NameN-(3-bromo-5-chloro-2-ethoxyphenyl)-4-methylpyrrolidine-3-carboxamide
SMILESCCOc1c(Br)cc(Cl)cc1NC(=O)C1CNCC1C
InChIInChI=1S/C14H18BrClN2O2/c1-3-20-13-11(15)4-9(16)5-12(13)18-14(19)10-7-17-6-8(10)2/h4-5,8,10,17H,3,6-7H2,1-2H3,(H,18,19)
InChIKeyLRAQLPUMLYVXSC-UHFFFAOYSA-N
XLogP3.30
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.67
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-5-chloro-2-ethoxyphenyl)-4-methylpyrrolidine-3-carboxamide?
The IUPAC name of N-(3-bromo-5-chloro-2-ethoxyphenyl)-4-methylpyrrolidine-3-carboxamide (CID 63714766) is N-(3-bromo-5-chloro-2-ethoxyphenyl)-4-methylpyrrolidine-3-carboxamide.
What is the SMILES notation for N-(3-bromo-5-chloro-2-ethoxyphenyl)-4-methylpyrrolidine-3-carboxamide?
The canonical SMILES for N-(3-bromo-5-chloro-2-ethoxyphenyl)-4-methylpyrrolidine-3-carboxamide is CCOc1c(Br)cc(Cl)cc1NC(=O)C1CNCC1C.
What is the InChIKey of N-(3-bromo-5-chloro-2-ethoxyphenyl)-4-methylpyrrolidine-3-carboxamide?
The InChIKey is LRAQLPUMLYVXSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrClN2O2/c1-3-20-13-11(15)4-9(16)5-12(13)18-14(19)10-7-17-6-8(10)2/h4-5,8,10,17H,3,6-7H2,1-2H3,(H,18,19).
What are the key properties of N-(3-bromo-5-chloro-2-ethoxyphenyl)-4-methylpyrrolidine-3-carboxamide?
N-(3-bromo-5-chloro-2-ethoxyphenyl)-4-methylpyrrolidine-3-carboxamide has a molecular weight of 361.67 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-5-chloro-2-ethoxyphenyl)-4-methylpyrrolidine-3-carboxamide is sourced from PubChem (CID 63714766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).