(4-bromo-2-methoxyphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone

C16H22BrN3O2 — CID 120994588

IUPAC(4-bromo-2-methoxyphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
SMILESCOc1cc(Br)ccc1C(=O)N1CCC(N2CCNCC2)C1
InChIInChI=1S/C16H22BrN3O2/c1-22-15-10-12(17)2-3-14(15)16(21)20-7-4-13(11-20)19-8-5-18-6-9-19/h2-3,10,13,18H,4-9,11H2,1H3
InChIKeyXCDRVJZGPCTEGJ-UHFFFAOYSA-N
MW368.28 g/mol
LogP1.58
Rot. Bonds3

About (4-bromo-2-methoxyphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone

(4-bromo-2-methoxyphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone (PubChem CID 120994588) has the molecular formula C16H22BrN3O2 and a molecular weight of 368.28 g/mol. Its IUPAC name is (4-bromo-2-methoxyphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name(4-bromo-2-methoxyphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
PubChem CID120994588
Molecular FormulaC16H22BrN3O2
Molecular Weight368.28 g/mol
Exact Mass367.09
IUPAC Name(4-bromo-2-methoxyphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
SMILESCOc1cc(Br)ccc1C(=O)N1CCC(N2CCNCC2)C1
InChIInChI=1S/C16H22BrN3O2/c1-22-15-10-12(17)2-3-14(15)16(21)20-7-4-13(11-20)19-8-5-18-6-9-19/h2-3,10,13,18H,4-9,11H2,1H3
InChIKeyXCDRVJZGPCTEGJ-UHFFFAOYSA-N
XLogP1.58
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.28
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4-bromo-2-methoxyphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-piperazin-1-ylpyrrolidin-1-yl)-(2,4,5-trimethoxyphenyl)methanone
CID 120997118
(4,5-dichloro-2-methoxyphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120996486
(4-bromo-2-methoxyphenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
CID 119637081
4-methoxy-3-(3-piperazin-1-ylpyrrolidine-1-carbonyl)benzenesulfonamide;hydrochloride
CID 120994866
[2-(2-methoxyethoxy)phenyl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120994646
(4-bromo-2-methoxyphenyl)-(3-hydroxyazetidin-1-yl)methanone
CID 81344910
(4-bromo-2-methoxyphenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 81478388
(2-bromophenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120995656
(3-methoxy-5-methylthiophen-2-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120995788
(4-bromo-2-methoxyphenyl)-piperidin-1-ylmethanone
CID 78988655
1-[4-(4-bromo-2-methoxybenzoyl)piperazin-1-yl]ethanone
CID 78988680
(4-bromo-2-propan-2-yloxyphenyl)-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 86839386

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-methoxyphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone?
The IUPAC name of (4-bromo-2-methoxyphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone (CID 120994588) is (4-bromo-2-methoxyphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone.
What is the SMILES notation for (4-bromo-2-methoxyphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone?
The canonical SMILES for (4-bromo-2-methoxyphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone is COc1cc(Br)ccc1C(=O)N1CCC(N2CCNCC2)C1.
What is the InChIKey of (4-bromo-2-methoxyphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone?
The InChIKey is XCDRVJZGPCTEGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3O2/c1-22-15-10-12(17)2-3-14(15)16(21)20-7-4-13(11-20)19-8-5-18-6-9-19/h2-3,10,13,18H,4-9,11H2,1H3.
What are the key properties of (4-bromo-2-methoxyphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone?
(4-bromo-2-methoxyphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone has a molecular weight of 368.28 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-methoxyphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 120994588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).