tert-butyl 4-[4-[(Z)-1-(4-bromo-3-methylphenyl)-5-hydroxy-2-phenylpent-1-enyl]-3-methylphenyl]piperazine-1-carboxylate

C34H41BrN2O3 — CID 167028343

IUPACtert-butyl 4-[4-[(Z)-1-(4-bromo-3-methylphenyl)-5-hydroxy-2-phenylpent-1-enyl]-3-methylphenyl]piperazine-1-carboxylate
SMILESCc1cc(/C(=C(\CCCO)c2ccccc2)c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2C)ccc1Br
InChIInChI=1S/C34H41BrN2O3/c1-24-23-28(36-17-19-37(20-18-36)33(39)40-34(3,4)5)14-15-29(24)32(27-13-16-31(35)25(2)22-27)30(12-9-21-38)26-10-7-6-8-11-26/h6-8,10-11,13-16,22-23,38H,9,12,17-21H2,1-5H3/b32-30-
InChIKeyNHIZUZUUYVAOCH-GCUVURNUSA-N
MW605.62 g/mol
LogP7.85
Rot. Bonds7

About tert-butyl 4-[4-[(Z)-1-(4-bromo-3-methylphenyl)-5-hydroxy-2-phenylpent-1-enyl]-3-methylphenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[(Z)-1-(4-bromo-3-methylphenyl)-5-hydroxy-2-phenylpent-1-enyl]-3-methylphenyl]piperazine-1-carboxylate (PubChem CID 167028343) has the molecular formula C34H41BrN2O3 and a molecular weight of 605.62 g/mol. Its IUPAC name is tert-butyl 4-[4-[(Z)-1-(4-bromo-3-methylphenyl)-5-hydroxy-2-phenylpent-1-enyl]-3-methylphenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[(Z)-1-(4-bromo-3-methylphenyl)-5-hydroxy-2-phenylpent-1-enyl]-3-methylphenyl]piperazine-1-carboxylate
PubChem CID167028343
Molecular FormulaC34H41BrN2O3
Molecular Weight605.62 g/mol
Exact Mass604.23
IUPAC Nametert-butyl 4-[4-[(Z)-1-(4-bromo-3-methylphenyl)-5-hydroxy-2-phenylpent-1-enyl]-3-methylphenyl]piperazine-1-carboxylate
SMILESCc1cc(/C(=C(\CCCO)c2ccccc2)c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2C)ccc1Br
InChIInChI=1S/C34H41BrN2O3/c1-24-23-28(36-17-19-37(20-18-36)33(39)40-34(3,4)5)14-15-29(24)32(27-13-16-31(35)25(2)22-27)30(12-9-21-38)26-10-7-6-8-11-26/h6-8,10-11,13-16,22-23,38H,9,12,17-21H2,1-5H3/b32-30-
InChIKeyNHIZUZUUYVAOCH-GCUVURNUSA-N
XLogP7.85
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.62
LogP ≤ 57.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[3-bromo-4-(1-hydroxyethenyl)phenyl]piperazine-1-carboxylate
CID 142407629
tert-butyl 4-(4-bromo-3-fluorophenyl)piperazine-1-carboxylate
CID 67388604
tert-butyl 4-(4-chloro-3-methylphenyl)piperazine-1-carboxylate;ethane
CID 143766632
2-amino-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 36995546
tert-butyl 4-(4-ethenyl-3-methylphenyl)piperazine-1-carboxylate
CID 144819263
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;ethane
CID 156798550
[2-carboxy-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]-methyl-dioxidoazanium
CID 163429009
4-(4-ethoxycarbonylpiperazin-1-yl)-2-methylbenzoic acid
CID 107877072
tert-butyl 4-[3-(bromomethyl)-4-methoxycarbonylphenyl]piperazine-1-carboxylate
CID 134481570
tert-butyl 4-(4-acetylphenyl)piperazine-1-carboxylate
CID 21136190
tert-butyl 4-[3-(bromomethyl)phenyl]piperazine-1-carboxylate
CID 118989347
5-(4-methylphenyl)-5-[4-(4-methylpiperazin-1-yl)phenyl]-4-phenylpent-4-en-1-ol
CID 176732330

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[(Z)-1-(4-bromo-3-methylphenyl)-5-hydroxy-2-phenylpent-1-enyl]-3-methylphenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[(Z)-1-(4-bromo-3-methylphenyl)-5-hydroxy-2-phenylpent-1-enyl]-3-methylphenyl]piperazine-1-carboxylate (CID 167028343) is tert-butyl 4-[4-[(Z)-1-(4-bromo-3-methylphenyl)-5-hydroxy-2-phenylpent-1-enyl]-3-methylphenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[(Z)-1-(4-bromo-3-methylphenyl)-5-hydroxy-2-phenylpent-1-enyl]-3-methylphenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[(Z)-1-(4-bromo-3-methylphenyl)-5-hydroxy-2-phenylpent-1-enyl]-3-methylphenyl]piperazine-1-carboxylate is Cc1cc(/C(=C(\CCCO)c2ccccc2)c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2C)ccc1Br.
What is the InChIKey of tert-butyl 4-[4-[(Z)-1-(4-bromo-3-methylphenyl)-5-hydroxy-2-phenylpent-1-enyl]-3-methylphenyl]piperazine-1-carboxylate?
The InChIKey is NHIZUZUUYVAOCH-GCUVURNUSA-N. The full InChI is InChI=1S/C34H41BrN2O3/c1-24-23-28(36-17-19-37(20-18-36)33(39)40-34(3,4)5)14-15-29(24)32(27-13-16-31(35)25(2)22-27)30(12-9-21-38)26-10-7-6-8-11-26/h6-8,10-11,13-16,22-23,38H,9,12,17-21H2,1-5H3/b32-30-.
What are the key properties of tert-butyl 4-[4-[(Z)-1-(4-bromo-3-methylphenyl)-5-hydroxy-2-phenylpent-1-enyl]-3-methylphenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[(Z)-1-(4-bromo-3-methylphenyl)-5-hydroxy-2-phenylpent-1-enyl]-3-methylphenyl]piperazine-1-carboxylate has a molecular weight of 605.62 g/mol, XLogP of 7.85, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[(Z)-1-(4-bromo-3-methylphenyl)-5-hydroxy-2-phenylpent-1-enyl]-3-methylphenyl]piperazine-1-carboxylate is sourced from PubChem (CID 167028343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).