butyl 4-[(3-bromo-5-chlorophenyl)-phenylmethyl]piperazine-1-carboxylate

C22H26BrClN2O2 — CID 91539737

IUPACbutyl 4-[(3-bromo-5-chlorophenyl)-phenylmethyl]piperazine-1-carboxylate
SMILESCCCCOC(=O)N1CCN(C(c2ccccc2)c2cc(Cl)cc(Br)c2)CC1
InChIInChI=1S/C22H26BrClN2O2/c1-2-3-13-28-22(27)26-11-9-25(10-12-26)21(17-7-5-4-6-8-17)18-14-19(23)16-20(24)15-18/h4-8,14-16,21H,2-3,9-13H2,1H3
InChIKeyWINBZLAAINLKPN-UHFFFAOYSA-N
MW465.82 g/mol
LogP5.75
Rot. Bonds6

About butyl 4-[(3-bromo-5-chlorophenyl)-phenylmethyl]piperazine-1-carboxylate

butyl 4-[(3-bromo-5-chlorophenyl)-phenylmethyl]piperazine-1-carboxylate (PubChem CID 91539737) has the molecular formula C22H26BrClN2O2 and a molecular weight of 465.82 g/mol. Its IUPAC name is butyl 4-[(3-bromo-5-chlorophenyl)-phenylmethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-[(3-bromo-5-chlorophenyl)-phenylmethyl]piperazine-1-carboxylate
PubChem CID91539737
Molecular FormulaC22H26BrClN2O2
Molecular Weight465.82 g/mol
Exact Mass464.09
IUPAC Namebutyl 4-[(3-bromo-5-chlorophenyl)-phenylmethyl]piperazine-1-carboxylate
SMILESCCCCOC(=O)N1CCN(C(c2ccccc2)c2cc(Cl)cc(Br)c2)CC1
InChIInChI=1S/C22H26BrClN2O2/c1-2-3-13-28-22(27)26-11-9-25(10-12-26)21(17-7-5-4-6-8-17)18-14-19(23)16-20(24)15-18/h4-8,14-16,21H,2-3,9-13H2,1H3
InChIKeyWINBZLAAINLKPN-UHFFFAOYSA-N
XLogP5.75
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.82
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[bis(4-chlorophenyl)methyl]piperazine-1-carboxylate
CID 10318399
butyl 4-(3-chlorobenzoyl)piperazine-1-carboxylate
CID 108567983
butyl aziridine-1-carboxylate
CID 12641
ethyl 4-(4-benzhydrylpiperazine-1-carbonyl)piperidine-1-carboxylate
CID 34292601
butyl 4-phenylpiperidine-1-carboxylate
CID 22918551
1-(4-benzhydrylpiperazin-1-yl)-2-(4-bromophenoxy)ethanone;hydrochloride
CID 2893953
1-(4-benzhydrylpiperazin-1-yl)-4-methoxydecan-1-one
CID 132993174
(2R)-1-[4-[(S)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-2-phenylbutan-1-one
CID 92769934
1-[4-[(S)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-2-ethylbutan-1-one
CID 92760743
(2R)-1-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-2-phenylbutan-1-one
CID 92770642
3-(4-chlorophenoxy)propyl 4-pentan-3-ylpiperazine-1-carboxylate
CID 58847384
N-(4-benzhydrylpiperazine-1-carbothioyl)-5-bromo-2-hexoxybenzamide
CID 17343749

Frequently Asked Questions

What is the IUPAC name of butyl 4-[(3-bromo-5-chlorophenyl)-phenylmethyl]piperazine-1-carboxylate?
The IUPAC name of butyl 4-[(3-bromo-5-chlorophenyl)-phenylmethyl]piperazine-1-carboxylate (CID 91539737) is butyl 4-[(3-bromo-5-chlorophenyl)-phenylmethyl]piperazine-1-carboxylate.
What is the SMILES notation for butyl 4-[(3-bromo-5-chlorophenyl)-phenylmethyl]piperazine-1-carboxylate?
The canonical SMILES for butyl 4-[(3-bromo-5-chlorophenyl)-phenylmethyl]piperazine-1-carboxylate is CCCCOC(=O)N1CCN(C(c2ccccc2)c2cc(Cl)cc(Br)c2)CC1.
What is the InChIKey of butyl 4-[(3-bromo-5-chlorophenyl)-phenylmethyl]piperazine-1-carboxylate?
The InChIKey is WINBZLAAINLKPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrClN2O2/c1-2-3-13-28-22(27)26-11-9-25(10-12-26)21(17-7-5-4-6-8-17)18-14-19(23)16-20(24)15-18/h4-8,14-16,21H,2-3,9-13H2,1H3.
What are the key properties of butyl 4-[(3-bromo-5-chlorophenyl)-phenylmethyl]piperazine-1-carboxylate?
butyl 4-[(3-bromo-5-chlorophenyl)-phenylmethyl]piperazine-1-carboxylate has a molecular weight of 465.82 g/mol, XLogP of 5.75, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[(3-bromo-5-chlorophenyl)-phenylmethyl]piperazine-1-carboxylate is sourced from PubChem (CID 91539737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).