1-[4-[4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]phenyl]piperazin-1-yl]ethanone

C22H28BrN3O3 — CID 979647

IUPAC1-[4-[4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]phenyl]piperazin-1-yl]ethanone
SMILESCCOc1c(Br)cc(CNc2ccc(N3CCN(C(C)=O)CC3)cc2)cc1OC
InChIInChI=1S/C22H28BrN3O3/c1-4-29-22-20(23)13-17(14-21(22)28-3)15-24-18-5-7-19(8-6-18)26-11-9-25(10-12-26)16(2)27/h5-8,13-14,24H,4,9-12,15H2,1-3H3
InChIKeyCIBOQVHPGPTWGU-UHFFFAOYSA-N
MW462.39 g/mol
LogP4.14
Rot. Bonds7

About 1-[4-[4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]phenyl]piperazin-1-yl]ethanone

1-[4-[4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]phenyl]piperazin-1-yl]ethanone (PubChem CID 979647) has the molecular formula C22H28BrN3O3 and a molecular weight of 462.39 g/mol. Its IUPAC name is 1-[4-[4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]phenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]phenyl]piperazin-1-yl]ethanone
PubChem CID979647
Molecular FormulaC22H28BrN3O3
Molecular Weight462.39 g/mol
Exact Mass461.13
IUPAC Name1-[4-[4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]phenyl]piperazin-1-yl]ethanone
SMILESCCOc1c(Br)cc(CNc2ccc(N3CCN(C(C)=O)CC3)cc2)cc1OC
InChIInChI=1S/C22H28BrN3O3/c1-4-29-22-20(23)13-17(14-21(22)28-3)15-24-18-5-7-19(8-6-18)26-11-9-25(10-12-26)16(2)27/h5-8,13-14,24H,4,9-12,15H2,1-3H3
InChIKeyCIBOQVHPGPTWGU-UHFFFAOYSA-N
XLogP4.14
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.39
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

3-bromo-5-ethoxy-4-methoxy-N-(4-morpholin-4-ylphenyl)benzamide
CID 2464308
2-[5-bromo-2-methoxy-4-({[3-(4-morpholinyl)propyl]amino}methyl)phenoxy]-N-(2-methylphenyl)acetamide
CID 2962608
2-[2-bromo-4-({[4-(dimethylamino)phenyl]amino}methyl)-6-ethoxyphenoxy]-N-(tert-butyl)acetamide
CID 1017323
3-bromo-4-ethoxy-N-[4-(4-methyl-1-piperazinyl)phenyl]benzamide
CID 1017508
4-({3-Bromo-5-ethoxy-4-[(2-fluorobenzyl)oxy]benzyl}amino)phenol
CID 1807363
2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-N-(3-methylphenyl)acetamide
CID 2462061
(3-Bromo-4-ethoxy-5-methoxybenzyl)[4-(4-morpholinyl)phenyl]amine
CID 979593
N-[(3-bromo-4,5-diethoxyphenyl)methyl]-4-(4-morpholinyl)aniline
CID 979600
N-[4-(4-acetyl-1-piperazinyl)phenyl]-N-(3-bromo-5-ethoxy-4-methoxybenzyl)amine
CID 979651
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 979677
N-[(3-bromo-4,5-diethoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 979678
N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 979681

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]phenyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]phenyl]piperazin-1-yl]ethanone (CID 979647) is 1-[4-[4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]phenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]phenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]phenyl]piperazin-1-yl]ethanone is CCOc1c(Br)cc(CNc2ccc(N3CCN(C(C)=O)CC3)cc2)cc1OC.
What is the InChIKey of 1-[4-[4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]phenyl]piperazin-1-yl]ethanone?
The InChIKey is CIBOQVHPGPTWGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28BrN3O3/c1-4-29-22-20(23)13-17(14-21(22)28-3)15-24-18-5-7-19(8-6-18)26-11-9-25(10-12-26)16(2)27/h5-8,13-14,24H,4,9-12,15H2,1-3H3.
What are the key properties of 1-[4-[4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]phenyl]piperazin-1-yl]ethanone?
1-[4-[4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]phenyl]piperazin-1-yl]ethanone has a molecular weight of 462.39 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 979647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).