[2-(3-bromophenyl)pyrrolidin-1-yl]-(2-ethoxy-4-pyridinyl)methanone

C18H19BrN2O2 — CID 86968098

IUPAC[2-(3-bromophenyl)pyrrolidin-1-yl]-(2-ethoxy-4-pyridinyl)methanone
SMILESCCOc1cc(C(=O)N2CCCC2c2cccc(Br)c2)ccn1
InChIInChI=1S/C18H19BrN2O2/c1-2-23-17-12-14(8-9-20-17)18(22)21-10-4-7-16(21)13-5-3-6-15(19)11-13/h3,5-6,8-9,11-12,16H,2,4,7,10H2,1H3
InChIKeyACFHCYBJCPGEKA-UHFFFAOYSA-N
MW375.27 g/mol
LogP4.22
Rot. Bonds4

About [2-(3-bromophenyl)pyrrolidin-1-yl]-(2-ethoxy-4-pyridinyl)methanone

[2-(3-bromophenyl)pyrrolidin-1-yl]-(2-ethoxy-4-pyridinyl)methanone (PubChem CID 86968098) has the molecular formula C18H19BrN2O2 and a molecular weight of 375.27 g/mol. Its IUPAC name is [2-(3-bromophenyl)pyrrolidin-1-yl]-(2-ethoxy-4-pyridinyl)methanone.

Molecular Properties

Compound Name[2-(3-bromophenyl)pyrrolidin-1-yl]-(2-ethoxy-4-pyridinyl)methanone
PubChem CID86968098
Molecular FormulaC18H19BrN2O2
Molecular Weight375.27 g/mol
Exact Mass374.06
IUPAC Name[2-(3-bromophenyl)pyrrolidin-1-yl]-(2-ethoxy-4-pyridinyl)methanone
SMILESCCOc1cc(C(=O)N2CCCC2c2cccc(Br)c2)ccn1
InChIInChI=1S/C18H19BrN2O2/c1-2-23-17-12-14(8-9-20-17)18(22)21-10-4-7-16(21)13-5-3-6-15(19)11-13/h3,5-6,8-9,11-12,16H,2,4,7,10H2,1H3
InChIKeyACFHCYBJCPGEKA-UHFFFAOYSA-N
XLogP4.22
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.27
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3-bromophenyl)-[(2R)-2-phenylpyrrolidin-1-yl]methanone
CID 41264423
(3-bromophenyl)-(2-pyridin-4-ylpyrrolidin-1-yl)methanone
CID 46632632
[(2R)-2-(3-bromophenyl)pyrrolidin-1-yl]-[3-[[(R)-methylsulfinyl]methyl]phenyl]methanone
CID 95140060
1-[2-(3-bromophenyl)pyrrolidin-1-yl]-2-(4-ethoxyphenyl)ethanone
CID 55890097
[(2S)-2-(3-bromophenyl)pyrrolidin-1-yl]-[3-[[(S)-methylsulfinyl]methyl]phenyl]methanone
CID 95140063
1-[5-[2-(3-bromophenyl)pyrrolidine-1-carbonyl]-2,3-dihydroindol-1-yl]ethanone
CID 55888947
3-amino-1-[2-(3-bromophenyl)pyrrolidin-1-yl]propan-1-one
CID 54872368
(3-bromophenyl)-(2-ethylpyrrolidin-1-yl)methanone
CID 60974699
5-[2-(3-bromophenyl)pyrrolidine-1-carbonyl]-1H-pyridin-2-one
CID 60958795
3-amino-1-[2-(3-bromophenyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119291405
tert-butyl (2R)-2-(3-bromophenyl)pyrrolidine-1-carboxylate
CID 86332501
1-[2-(3-bromophenyl)pyrrolidin-1-yl]butane-1,3-dione
CID 54876524

Frequently Asked Questions

What is the IUPAC name of [2-(3-bromophenyl)pyrrolidin-1-yl]-(2-ethoxy-4-pyridinyl)methanone?
The IUPAC name of [2-(3-bromophenyl)pyrrolidin-1-yl]-(2-ethoxy-4-pyridinyl)methanone (CID 86968098) is [2-(3-bromophenyl)pyrrolidin-1-yl]-(2-ethoxy-4-pyridinyl)methanone.
What is the SMILES notation for [2-(3-bromophenyl)pyrrolidin-1-yl]-(2-ethoxy-4-pyridinyl)methanone?
The canonical SMILES for [2-(3-bromophenyl)pyrrolidin-1-yl]-(2-ethoxy-4-pyridinyl)methanone is CCOc1cc(C(=O)N2CCCC2c2cccc(Br)c2)ccn1.
What is the InChIKey of [2-(3-bromophenyl)pyrrolidin-1-yl]-(2-ethoxy-4-pyridinyl)methanone?
The InChIKey is ACFHCYBJCPGEKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O2/c1-2-23-17-12-14(8-9-20-17)18(22)21-10-4-7-16(21)13-5-3-6-15(19)11-13/h3,5-6,8-9,11-12,16H,2,4,7,10H2,1H3.
What are the key properties of [2-(3-bromophenyl)pyrrolidin-1-yl]-(2-ethoxy-4-pyridinyl)methanone?
[2-(3-bromophenyl)pyrrolidin-1-yl]-(2-ethoxy-4-pyridinyl)methanone has a molecular weight of 375.27 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-bromophenyl)pyrrolidin-1-yl]-(2-ethoxy-4-pyridinyl)methanone is sourced from PubChem (CID 86968098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).