(3-bromo-4-ethoxy-5-methoxyphenyl)-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methanone

C19H21BrClN3O3 — CID 55822321

IUPAC(3-bromo-4-ethoxy-5-methoxyphenyl)-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methanone
SMILESCCOc1c(Br)cc(C(=O)N2CCN(c3ncccc3Cl)CC2)cc1OC
InChIInChI=1S/C19H21BrClN3O3/c1-3-27-17-14(20)11-13(12-16(17)26-2)19(25)24-9-7-23(8-10-24)18-15(21)5-4-6-22-18/h4-6,11-12H,3,7-10H2,1-2H3
InChIKeyMJTFLLJUMCCWNQ-UHFFFAOYSA-N
MW454.75 g/mol
LogP3.87
Rot. Bonds5

About (3-bromo-4-ethoxy-5-methoxyphenyl)-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methanone

(3-bromo-4-ethoxy-5-methoxyphenyl)-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methanone (PubChem CID 55822321) has the molecular formula C19H21BrClN3O3 and a molecular weight of 454.75 g/mol. Its IUPAC name is (3-bromo-4-ethoxy-5-methoxyphenyl)-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-bromo-4-ethoxy-5-methoxyphenyl)-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methanone
PubChem CID55822321
Molecular FormulaC19H21BrClN3O3
Molecular Weight454.75 g/mol
Exact Mass453.05
IUPAC Name(3-bromo-4-ethoxy-5-methoxyphenyl)-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methanone
SMILESCCOc1c(Br)cc(C(=O)N2CCN(c3ncccc3Cl)CC2)cc1OC
InChIInChI=1S/C19H21BrClN3O3/c1-3-27-17-14(20)11-13(12-16(17)26-2)19(25)24-9-7-23(8-10-24)18-15(21)5-4-6-22-18/h4-6,11-12H,3,7-10H2,1-2H3
InChIKeyMJTFLLJUMCCWNQ-UHFFFAOYSA-N
XLogP3.87
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.75
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3-bromo-4-ethoxy-5-methoxyphenyl)-[4-(3-chloro-2-pyridinyl)piperazin-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-bromo-4-ethoxy-5-methoxyphenyl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone
CID 42022240
1-(3-bromo-4-ethoxy-5-methoxybenzoyl)piperidine-4-carboxylic acid
CID 45427057
(3-bromo-4-ethoxy-5-methoxyphenyl)-piperazin-1-ylmethanone;hydrochloride
CID 119400084
(3-bromo-4-ethoxy-5-methoxyphenyl)-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone
CID 27808339
[1-(3-bromo-4-ethoxy-5-methoxybenzoyl)piperidin-4-yl]-phenylmethanone
CID 33362988
4-[4-(3-bromo-4-ethoxy-5-methoxybenzoyl)-1,4-diazepan-1-yl]benzonitrile
CID 55716252
[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methanone
CID 55821680
4-(3-bromo-4-ethoxy-5-methoxybenzoyl)-N,N-dimethylpiperazine-1-sulfonamide
CID 32500986
(4-benzylpiperidin-1-yl)-(3-bromo-4-ethoxy-5-methoxyphenyl)methanone
CID 35510412
1-(3-chloro-4-ethoxy-5-methoxybenzoyl)piperidine-4-carboxylic acid
CID 45427120
[4-(1-aminoethyl)piperidin-1-yl]-(3-bromo-4-ethoxy-5-methoxyphenyl)methanone;hydrochloride
CID 119516703
(3-chloro-4,5-dimethoxyphenyl)-[4-(2-chlorophenyl)piperazin-1-yl]methanone
CID 9082279

Frequently Asked Questions

What is the IUPAC name of (3-bromo-4-ethoxy-5-methoxyphenyl)-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methanone?
The IUPAC name of (3-bromo-4-ethoxy-5-methoxyphenyl)-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methanone (CID 55822321) is (3-bromo-4-ethoxy-5-methoxyphenyl)-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methanone.
What is the SMILES notation for (3-bromo-4-ethoxy-5-methoxyphenyl)-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methanone?
The canonical SMILES for (3-bromo-4-ethoxy-5-methoxyphenyl)-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methanone is CCOc1c(Br)cc(C(=O)N2CCN(c3ncccc3Cl)CC2)cc1OC.
What is the InChIKey of (3-bromo-4-ethoxy-5-methoxyphenyl)-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methanone?
The InChIKey is MJTFLLJUMCCWNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrClN3O3/c1-3-27-17-14(20)11-13(12-16(17)26-2)19(25)24-9-7-23(8-10-24)18-15(21)5-4-6-22-18/h4-6,11-12H,3,7-10H2,1-2H3.
What are the key properties of (3-bromo-4-ethoxy-5-methoxyphenyl)-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methanone?
(3-bromo-4-ethoxy-5-methoxyphenyl)-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methanone has a molecular weight of 454.75 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-4-ethoxy-5-methoxyphenyl)-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methanone is sourced from PubChem (CID 55822321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).