[3-bromo-5-ethoxy-4-(3-methylbutoxy)phenyl]-pyrrolidin-1-ylmethanone

C18H26BrNO3 — CID 9268397

IUPAC[3-bromo-5-ethoxy-4-(3-methylbutoxy)phenyl]-pyrrolidin-1-ylmethanone
SMILESCCOc1cc(C(=O)N2CCCC2)cc(Br)c1OCCC(C)C
InChIInChI=1S/C18H26BrNO3/c1-4-22-16-12-14(18(21)20-8-5-6-9-20)11-15(19)17(16)23-10-7-13(2)3/h11-13H,4-10H2,1-3H3
InChIKeyCFNOAZHXYXNQLB-UHFFFAOYSA-N
MW384.31 g/mol
LogP4.51
Rot. Bonds7

About [3-bromo-5-ethoxy-4-(3-methylbutoxy)phenyl]-pyrrolidin-1-ylmethanone

[3-bromo-5-ethoxy-4-(3-methylbutoxy)phenyl]-pyrrolidin-1-ylmethanone (PubChem CID 9268397) has the molecular formula C18H26BrNO3 and a molecular weight of 384.31 g/mol. Its IUPAC name is [3-bromo-5-ethoxy-4-(3-methylbutoxy)phenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[3-bromo-5-ethoxy-4-(3-methylbutoxy)phenyl]-pyrrolidin-1-ylmethanone
PubChem CID9268397
Molecular FormulaC18H26BrNO3
Molecular Weight384.31 g/mol
Exact Mass383.11
IUPAC Name[3-bromo-5-ethoxy-4-(3-methylbutoxy)phenyl]-pyrrolidin-1-ylmethanone
SMILESCCOc1cc(C(=O)N2CCCC2)cc(Br)c1OCCC(C)C
InChIInChI=1S/C18H26BrNO3/c1-4-22-16-12-14(18(21)20-8-5-6-9-20)11-15(19)17(16)23-10-7-13(2)3/h11-13H,4-10H2,1-3H3
InChIKeyCFNOAZHXYXNQLB-UHFFFAOYSA-N
XLogP4.51
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.31
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

azepan-1-yl-[3-bromo-4-(3-methylbutoxy)phenyl]methanone
CID 54793485
3,5-dibromo-4-(3-methylbutoxy)benzoic acid
CID 107738445
(4-butoxy-3-chloro-5-ethoxyphenyl)-piperidin-1-ylmethanone
CID 112759341
azetidin-1-yl-(3-chloro-5-ethoxy-4-propoxyphenyl)methanone
CID 78805812
azocan-1-yl-[3-methoxy-4-(3-methylbutoxy)phenyl]methanone
CID 112793153
1-(3-bromo-4-ethoxy-5-methoxybenzoyl)piperidine-4-carboxylic acid
CID 45427057
[4-(1-aminoethyl)piperidin-1-yl]-(3-bromo-4-ethoxy-5-methoxyphenyl)methanone;hydrochloride
CID 119516703
1-[3-bromo-4-(3-methylbutoxy)benzoyl]piperidine-4-carboxylic acid
CID 54793738
[(3R)-3-aminopiperidin-1-yl]-(3-bromo-4-ethoxy-5-methoxyphenyl)methanone
CID 124623012
[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(3-bromo-5-ethoxy-4-methoxyphenyl)methanone
CID 25489180
3-bromo-5-ethoxy-4-(2-methoxyethoxy)benzoic acid
CID 43627109
(3-bromo-4-ethoxy-5-methoxyphenyl)-piperazin-1-ylmethanone;hydrochloride
CID 119400084

Frequently Asked Questions

What is the IUPAC name of [3-bromo-5-ethoxy-4-(3-methylbutoxy)phenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [3-bromo-5-ethoxy-4-(3-methylbutoxy)phenyl]-pyrrolidin-1-ylmethanone (CID 9268397) is [3-bromo-5-ethoxy-4-(3-methylbutoxy)phenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [3-bromo-5-ethoxy-4-(3-methylbutoxy)phenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [3-bromo-5-ethoxy-4-(3-methylbutoxy)phenyl]-pyrrolidin-1-ylmethanone is CCOc1cc(C(=O)N2CCCC2)cc(Br)c1OCCC(C)C.
What is the InChIKey of [3-bromo-5-ethoxy-4-(3-methylbutoxy)phenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is CFNOAZHXYXNQLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BrNO3/c1-4-22-16-12-14(18(21)20-8-5-6-9-20)11-15(19)17(16)23-10-7-13(2)3/h11-13H,4-10H2,1-3H3.
What are the key properties of [3-bromo-5-ethoxy-4-(3-methylbutoxy)phenyl]-pyrrolidin-1-ylmethanone?
[3-bromo-5-ethoxy-4-(3-methylbutoxy)phenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 384.31 g/mol, XLogP of 4.51, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-5-ethoxy-4-(3-methylbutoxy)phenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 9268397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).