3-bromo-5-methylbenzaldehyde;tert-butyl 2-[4-(3-formyl-5-methylphenyl)piperazin-1-yl]acetate;tert-butyl 2-piperazin-1-ylacetate

C36H53BrN4O6 — CID 162041380

IUPAC3-bromo-5-methylbenzaldehyde;tert-butyl 2-[4-(3-formyl-5-methylphenyl)piperazin-1-yl]acetate;tert-butyl 2-piperazin-1-ylacetate
SMILESCC(C)(C)OC(=O)CN1CCNCC1.Cc1cc(Br)cc(C=O)c1.Cc1cc(C=O)cc(N2CCN(CC(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C18H26N2O3.C10H20N2O2.C8H7BrO/c1-14-9-15(13-21)11-16(10-14)20-7-5-19(6-8-20)12-17(22)23-18(2,3)4;1-10(2,3)14-9(13)8-12-6-4-11-5-7-12;1-6-2-7(5-10)4-8(9)3-6/h9-11,13H,5-8,12H2,1-4H3;11H,4-8H2,1-3H3;2-5H,1H3
InChIKeyYXIAQOYXRYGXAJ-UHFFFAOYSA-N
MW717.75 g/mol
LogP5.07
Rot. Bonds7

About 3-bromo-5-methylbenzaldehyde;tert-butyl 2-[4-(3-formyl-5-methylphenyl)piperazin-1-yl]acetate;tert-butyl 2-piperazin-1-ylacetate

3-bromo-5-methylbenzaldehyde;tert-butyl 2-[4-(3-formyl-5-methylphenyl)piperazin-1-yl]acetate;tert-butyl 2-piperazin-1-ylacetate (PubChem CID 162041380) has the molecular formula C36H53BrN4O6 and a molecular weight of 717.75 g/mol. Its IUPAC name is 3-bromo-5-methylbenzaldehyde;tert-butyl 2-[4-(3-formyl-5-methylphenyl)piperazin-1-yl]acetate;tert-butyl 2-piperazin-1-ylacetate.

Molecular Properties

Compound Name3-bromo-5-methylbenzaldehyde;tert-butyl 2-[4-(3-formyl-5-methylphenyl)piperazin-1-yl]acetate;tert-butyl 2-piperazin-1-ylacetate
PubChem CID162041380
Molecular FormulaC36H53BrN4O6
Molecular Weight717.75 g/mol
Exact Mass716.31
IUPAC Name3-bromo-5-methylbenzaldehyde;tert-butyl 2-[4-(3-formyl-5-methylphenyl)piperazin-1-yl]acetate;tert-butyl 2-piperazin-1-ylacetate
SMILESCC(C)(C)OC(=O)CN1CCNCC1.Cc1cc(Br)cc(C=O)c1.Cc1cc(C=O)cc(N2CCN(CC(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C18H26N2O3.C10H20N2O2.C8H7BrO/c1-14-9-15(13-21)11-16(10-14)20-7-5-19(6-8-20)12-17(22)23-18(2,3)4;1-10(2,3)14-9(13)8-12-6-4-11-5-7-12;1-6-2-7(5-10)4-8(9)3-6/h9-11,13H,5-8,12H2,1-4H3;11H,4-8H2,1-3H3;2-5H,1H3
InChIKeyYXIAQOYXRYGXAJ-UHFFFAOYSA-N
XLogP5.07
TPSA108.49 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.75
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[4-(4-methyl-2-oxopent-3-enyl)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 70971706
tert-butyl 2-[4-(2-oxopropyl)-1,4,7-triazonan-1-yl]acetate
CID 118026423
tert-butyl 2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;tert-butyl 2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetate;1,5-diazacyclododecane;1,4,8,12-tetrazacyclopentadecane;1,4,8,11-tetrazacyclotetradecane;1,4,7,10-tetrazacyclotridecane
CID 167628059
tert-butyl 2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetate;2-[4-(carboxymethyl)-7-[(4-hydroxyphenyl)methyl]-1,4,7-triazonan-1-yl]acetic acid;4-methylphenol
CID 157150802
3-bromo-5-methylbenzaldehyde;ethane-1,2-diol
CID 175049873
2-[4-(3,5-dimethylphenyl)piperazin-1-yl]acetic acid
CID 82118959
2-[4-(3-bromopropyl)-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid;tert-butyl 2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetate;1,4-dibromobutane;2,2,2-trifluoroacetaldehyde
CID 159952630
3-methylpentan-3-yl 2-piperazin-1-ylacetate
CID 169025399
tert-butyl 2-(5-piperazin-1-ylindol-1-yl)acetate
CID 174621910
ditert-butyl 5-(4-formylphenyl)-1,2,5-triazepane-1,2-dicarboxylate
CID 59531587
tert-butyl 2-[4-(2,3-dihydro-1H-indol-4-yl)piperazin-1-yl]acetate
CID 170625428
dimethyl 2-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]butanedioate
CID 71196259

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-methylbenzaldehyde;tert-butyl 2-[4-(3-formyl-5-methylphenyl)piperazin-1-yl]acetate;tert-butyl 2-piperazin-1-ylacetate?
The IUPAC name of 3-bromo-5-methylbenzaldehyde;tert-butyl 2-[4-(3-formyl-5-methylphenyl)piperazin-1-yl]acetate;tert-butyl 2-piperazin-1-ylacetate (CID 162041380) is 3-bromo-5-methylbenzaldehyde;tert-butyl 2-[4-(3-formyl-5-methylphenyl)piperazin-1-yl]acetate;tert-butyl 2-piperazin-1-ylacetate.
What is the SMILES notation for 3-bromo-5-methylbenzaldehyde;tert-butyl 2-[4-(3-formyl-5-methylphenyl)piperazin-1-yl]acetate;tert-butyl 2-piperazin-1-ylacetate?
The canonical SMILES for 3-bromo-5-methylbenzaldehyde;tert-butyl 2-[4-(3-formyl-5-methylphenyl)piperazin-1-yl]acetate;tert-butyl 2-piperazin-1-ylacetate is CC(C)(C)OC(=O)CN1CCNCC1.Cc1cc(Br)cc(C=O)c1.Cc1cc(C=O)cc(N2CCN(CC(=O)OC(C)(C)C)CC2)c1.
What is the InChIKey of 3-bromo-5-methylbenzaldehyde;tert-butyl 2-[4-(3-formyl-5-methylphenyl)piperazin-1-yl]acetate;tert-butyl 2-piperazin-1-ylacetate?
The InChIKey is YXIAQOYXRYGXAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3.C10H20N2O2.C8H7BrO/c1-14-9-15(13-21)11-16(10-14)20-7-5-19(6-8-20)12-17(22)23-18(2,3)4;1-10(2,3)14-9(13)8-12-6-4-11-5-7-12;1-6-2-7(5-10)4-8(9)3-6/h9-11,13H,5-8,12H2,1-4H3;11H,4-8H2,1-3H3;2-5H,1H3.
What are the key properties of 3-bromo-5-methylbenzaldehyde;tert-butyl 2-[4-(3-formyl-5-methylphenyl)piperazin-1-yl]acetate;tert-butyl 2-piperazin-1-ylacetate?
3-bromo-5-methylbenzaldehyde;tert-butyl 2-[4-(3-formyl-5-methylphenyl)piperazin-1-yl]acetate;tert-butyl 2-piperazin-1-ylacetate has a molecular weight of 717.75 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-methylbenzaldehyde;tert-butyl 2-[4-(3-formyl-5-methylphenyl)piperazin-1-yl]acetate;tert-butyl 2-piperazin-1-ylacetate is sourced from PubChem (CID 162041380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).