[3-(3-bromoanilino)-4-methoxypyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone

C20H23BrN2O2 — CID 155386512

IUPAC[3-(3-bromoanilino)-4-methoxypyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone
SMILESCOC1CN(C(=O)c2cc(C)ccc2C)CC1Nc1cccc(Br)c1
InChIInChI=1S/C20H23BrN2O2/c1-13-7-8-14(2)17(9-13)20(24)23-11-18(19(12-23)25-3)22-16-6-4-5-15(21)10-16/h4-10,18-19,22H,11-12H2,1-3H3
InChIKeyVSBNQEQSQIVREC-UHFFFAOYSA-N
MW403.32 g/mol
LogP4.02
Rot. Bonds4

About [3-(3-bromoanilino)-4-methoxypyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone

[3-(3-bromoanilino)-4-methoxypyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone (PubChem CID 155386512) has the molecular formula C20H23BrN2O2 and a molecular weight of 403.32 g/mol. Its IUPAC name is [3-(3-bromoanilino)-4-methoxypyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone.

Molecular Properties

Compound Name[3-(3-bromoanilino)-4-methoxypyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone
PubChem CID155386512
Molecular FormulaC20H23BrN2O2
Molecular Weight403.32 g/mol
Exact Mass402.09
IUPAC Name[3-(3-bromoanilino)-4-methoxypyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone
SMILESCOC1CN(C(=O)c2cc(C)ccc2C)CC1Nc1cccc(Br)c1
InChIInChI=1S/C20H23BrN2O2/c1-13-7-8-14(2)17(9-13)20(24)23-11-18(19(12-23)25-3)22-16-6-4-5-15(21)10-16/h4-10,18-19,22H,11-12H2,1-3H3
InChIKeyVSBNQEQSQIVREC-UHFFFAOYSA-N
XLogP4.02
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.32
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-[[(3R,4R)-1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]amino]phenyl]-2-methoxybenzenesulfonamide
CID 142424340
[(3R)-3-(3-aminophenoxy)-4-methoxypyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone
CID 166697717
N-[3-[1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]benzenesulfonamide
CID 155386562
N-[3-[1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]propane-1-sulfonamide
CID 155386513
(2,5-dimethylphenyl)-[3-methoxy-4-[3-(pyrrolidin-1-ylsulfanylamino)phenoxy]pyrrolidin-1-yl]methanone
CID 166686648
[3-[(3-aminophenyl)methyl]-4-methoxypyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone
CID 166697746
N-[3-[(3R,4R)-1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-2-fluorobenzenesulfonamide
CID 142424354
(2,5-dimethylphenyl)-[3-methoxy-4-[3-[(3-methylpyrrolidin-1-yl)sulfanylamino]phenoxy]pyrrolidin-1-yl]methanone
CID 166686500
(5-amino-2-methylphenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone
CID 103530114
[3-(3-amino-5-methylphenoxy)-4-methoxypyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone
CID 155386449
[3-[3-(5-azaspiro[2.4]heptan-5-ylsulfanylamino)phenoxy]-4-methoxypyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone
CID 166686707
N-[3-[1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-1-(oxetan-3-yl)ethanesulfonamide
CID 166686700

Frequently Asked Questions

What is the IUPAC name of [3-(3-bromoanilino)-4-methoxypyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone?
The IUPAC name of [3-(3-bromoanilino)-4-methoxypyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone (CID 155386512) is [3-(3-bromoanilino)-4-methoxypyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone.
What is the SMILES notation for [3-(3-bromoanilino)-4-methoxypyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone?
The canonical SMILES for [3-(3-bromoanilino)-4-methoxypyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone is COC1CN(C(=O)c2cc(C)ccc2C)CC1Nc1cccc(Br)c1.
What is the InChIKey of [3-(3-bromoanilino)-4-methoxypyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone?
The InChIKey is VSBNQEQSQIVREC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN2O2/c1-13-7-8-14(2)17(9-13)20(24)23-11-18(19(12-23)25-3)22-16-6-4-5-15(21)10-16/h4-10,18-19,22H,11-12H2,1-3H3.
What are the key properties of [3-(3-bromoanilino)-4-methoxypyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone?
[3-(3-bromoanilino)-4-methoxypyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone has a molecular weight of 403.32 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-bromoanilino)-4-methoxypyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone is sourced from PubChem (CID 155386512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).