tert-butyl 2-(benzhydrylideneamino)-2-[3-[4-(3,4-dichlorophenyl)piperazin-1-yl]propyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate

C42H56BCl2N3O4 — CID 88856092

IUPACtert-butyl 2-(benzhydrylideneamino)-2-[3-[4-(3,4-dichlorophenyl)piperazin-1-yl]propyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate
SMILESCC(C)(C)OC(=O)C(CCCCB1OC(C)(C)C(C)(C)O1)(CCCN1CCN(c2ccc(Cl)c(Cl)c2)CC1)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C42H56BCl2N3O4/c1-39(2,3)50-38(49)42(23-14-15-25-43-51-40(4,5)41(6,7)52-43,46-37(32-17-10-8-11-18-32)33-19-12-9-13-20-33)24-16-26-47-27-29-48(30-28-47)34-21-22-35(44)36(45)31-34/h8-13,17-22,31H,14-16,23-30H2,1-7H3
InChIKeyMMUZWLDKPMQMOZ-UHFFFAOYSA-N
MW748.65 g/mol
LogP9.78
Rot. Bonds14

About tert-butyl 2-(benzhydrylideneamino)-2-[3-[4-(3,4-dichlorophenyl)piperazin-1-yl]propyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate

tert-butyl 2-(benzhydrylideneamino)-2-[3-[4-(3,4-dichlorophenyl)piperazin-1-yl]propyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate (PubChem CID 88856092) has the molecular formula C42H56BCl2N3O4 and a molecular weight of 748.65 g/mol. Its IUPAC name is tert-butyl 2-(benzhydrylideneamino)-2-[3-[4-(3,4-dichlorophenyl)piperazin-1-yl]propyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate.

Molecular Properties

Compound Nametert-butyl 2-(benzhydrylideneamino)-2-[3-[4-(3,4-dichlorophenyl)piperazin-1-yl]propyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate
PubChem CID88856092
Molecular FormulaC42H56BCl2N3O4
Molecular Weight748.65 g/mol
Exact Mass747.37
IUPAC Nametert-butyl 2-(benzhydrylideneamino)-2-[3-[4-(3,4-dichlorophenyl)piperazin-1-yl]propyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate
SMILESCC(C)(C)OC(=O)C(CCCCB1OC(C)(C)C(C)(C)O1)(CCCN1CCN(c2ccc(Cl)c(Cl)c2)CC1)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C42H56BCl2N3O4/c1-39(2,3)50-38(49)42(23-14-15-25-43-51-40(4,5)41(6,7)52-43,46-37(32-17-10-8-11-18-32)33-19-12-9-13-20-33)24-16-26-47-27-29-48(30-28-47)34-21-22-35(44)36(45)31-34/h8-13,17-22,31H,14-16,23-30H2,1-7H3
InChIKeyMMUZWLDKPMQMOZ-UHFFFAOYSA-N
XLogP9.78
TPSA63.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.65
LogP ≤ 59.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[(E)-4-(benzhydrylideneamino)-4-[(2-methylpropan-2-yl)oxycarbonyl]oct-6-enyl]piperazine-1-carboxylate
CID 88856087
3-[4-(3,4-dichlorophenyl)piperazin-1-yl]propanoic acid
CID 22337271
methyl 5-[4-(3-chlorophenyl)piperazin-1-yl]-2-methyl-2-phenylpentanoate
CID 15515475
1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-5-phenylpentane-1,5-dione
CID 4167422
propan-2-yl 5-[4-(4-chlorophenyl)piperazin-1-yl]-2-ethyl-2-phenylpentanoate
CID 139943299
methyl 2-methyl-2-phenyl-5-[4-(4-pyridin-2-ylphenyl)piperazin-1-yl]pentanoate
CID 70150689
1-(4-chlorophenyl)-4-(4-methyl-4-phenylhexyl)piperazine
CID 70151216
methyl 3-methyl-6-[4-(3-methylphenyl)piperazin-1-yl]-3-phenylhexanoate
CID 142045206
3,4-dichloro-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzamide
CID 15050919
acetic acid;2-[4-[4-(3-amino-4-chlorophenyl)piperazin-1-yl]butyl]isoindole-1,3-dione
CID 67833361
propan-2-yl 2-methyl-2-phenyl-5-[4-(4-phenylphenyl)piperazin-1-yl]pentanoate
CID 139943267
1-[3-(5-benzhydryltetrazol-1-yl)propyl]-4-(3,4-dichlorophenyl)piperazine
CID 155510932

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(benzhydrylideneamino)-2-[3-[4-(3,4-dichlorophenyl)piperazin-1-yl]propyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate?
The IUPAC name of tert-butyl 2-(benzhydrylideneamino)-2-[3-[4-(3,4-dichlorophenyl)piperazin-1-yl]propyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate (CID 88856092) is tert-butyl 2-(benzhydrylideneamino)-2-[3-[4-(3,4-dichlorophenyl)piperazin-1-yl]propyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate.
What is the SMILES notation for tert-butyl 2-(benzhydrylideneamino)-2-[3-[4-(3,4-dichlorophenyl)piperazin-1-yl]propyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate?
The canonical SMILES for tert-butyl 2-(benzhydrylideneamino)-2-[3-[4-(3,4-dichlorophenyl)piperazin-1-yl]propyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate is CC(C)(C)OC(=O)C(CCCCB1OC(C)(C)C(C)(C)O1)(CCCN1CCN(c2ccc(Cl)c(Cl)c2)CC1)N=C(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl 2-(benzhydrylideneamino)-2-[3-[4-(3,4-dichlorophenyl)piperazin-1-yl]propyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate?
The InChIKey is MMUZWLDKPMQMOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H56BCl2N3O4/c1-39(2,3)50-38(49)42(23-14-15-25-43-51-40(4,5)41(6,7)52-43,46-37(32-17-10-8-11-18-32)33-19-12-9-13-20-33)24-16-26-47-27-29-48(30-28-47)34-21-22-35(44)36(45)31-34/h8-13,17-22,31H,14-16,23-30H2,1-7H3.
What are the key properties of tert-butyl 2-(benzhydrylideneamino)-2-[3-[4-(3,4-dichlorophenyl)piperazin-1-yl]propyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate?
tert-butyl 2-(benzhydrylideneamino)-2-[3-[4-(3,4-dichlorophenyl)piperazin-1-yl]propyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate has a molecular weight of 748.65 g/mol, XLogP of 9.78, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(benzhydrylideneamino)-2-[3-[4-(3,4-dichlorophenyl)piperazin-1-yl]propyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate is sourced from PubChem (CID 88856092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).