tert-butyl 4-(4-bromobutyl)piperidine-1-carboxylate;tert-butyl 4-[4-[4-[3-(4-isocyanophenoxy)propyl]piperazin-1-yl]butyl]piperidine-1-carboxylate;1-[3-(4-isocyanophenoxy)propyl]piperazine

C56H89BrN8O6 — CID 158679494

IUPACtert-butyl 4-(4-bromobutyl)piperidine-1-carboxylate;tert-butyl 4-[4-[4-[3-(4-isocyanophenoxy)propyl]piperazin-1-yl]butyl]piperidine-1-carboxylate;1-[3-(4-isocyanophenoxy)propyl]piperazine
SMILESCC(C)(C)OC(=O)N1CCC(CCCCBr)CC1.[C-]#[N+]c1ccc(OCCCN2CCN(CCCCC3CCN(C(=O)OC(C)(C)C)CC3)CC2)cc1.[C-]#[N+]c1ccc(OCCCN2CCNCC2)cc1
InChIInChI=1S/C28H44N4O3.C14H26BrNO2.C14H19N3O/c1-28(2,3)35-27(33)32-17-13-24(14-18-32)8-5-6-15-30-19-21-31(22-20-30)16-7-23-34-26-11-9-25(29-4)10-12-26;1-14(2,3)18-13(17)16-10-7-12(8-11-16)6-4-5-9-15;1-15-13-3-5-14(6-4-13)18-12-2-9-17-10-7-16-8-11-17/h9-12,24H,5-8,13-23H2,1-3H3;12H,4-11H2,1-3H3;3-6,16H,2,7-12H2
InChIKeyIEXZLVICBBJBPX-UHFFFAOYSA-N
MW1050.28 g/mol
LogP11.55
Rot. Bonds19

About tert-butyl 4-(4-bromobutyl)piperidine-1-carboxylate;tert-butyl 4-[4-[4-[3-(4-isocyanophenoxy)propyl]piperazin-1-yl]butyl]piperidine-1-carboxylate;1-[3-(4-isocyanophenoxy)propyl]piperazine

tert-butyl 4-(4-bromobutyl)piperidine-1-carboxylate;tert-butyl 4-[4-[4-[3-(4-isocyanophenoxy)propyl]piperazin-1-yl]butyl]piperidine-1-carboxylate;1-[3-(4-isocyanophenoxy)propyl]piperazine (PubChem CID 158679494) has the molecular formula C56H89BrN8O6 and a molecular weight of 1050.28 g/mol. Its IUPAC name is tert-butyl 4-(4-bromobutyl)piperidine-1-carboxylate;tert-butyl 4-[4-[4-[3-(4-isocyanophenoxy)propyl]piperazin-1-yl]butyl]piperidine-1-carboxylate;1-[3-(4-isocyanophenoxy)propyl]piperazine.

Molecular Properties

Compound Nametert-butyl 4-(4-bromobutyl)piperidine-1-carboxylate;tert-butyl 4-[4-[4-[3-(4-isocyanophenoxy)propyl]piperazin-1-yl]butyl]piperidine-1-carboxylate;1-[3-(4-isocyanophenoxy)propyl]piperazine
PubChem CID158679494
Molecular FormulaC56H89BrN8O6
Molecular Weight1050.28 g/mol
Exact Mass1048.61
IUPAC Nametert-butyl 4-(4-bromobutyl)piperidine-1-carboxylate;tert-butyl 4-[4-[4-[3-(4-isocyanophenoxy)propyl]piperazin-1-yl]butyl]piperidine-1-carboxylate;1-[3-(4-isocyanophenoxy)propyl]piperazine
SMILESCC(C)(C)OC(=O)N1CCC(CCCCBr)CC1.[C-]#[N+]c1ccc(OCCCN2CCN(CCCCC3CCN(C(=O)OC(C)(C)C)CC3)CC2)cc1.[C-]#[N+]c1ccc(OCCCN2CCNCC2)cc1
InChIInChI=1S/C28H44N4O3.C14H26BrNO2.C14H19N3O/c1-28(2,3)35-27(33)32-17-13-24(14-18-32)8-5-6-15-30-19-21-31(22-20-30)16-7-23-34-26-11-9-25(29-4)10-12-26;1-14(2,3)18-13(17)16-10-7-12(8-11-16)6-4-5-9-15;1-15-13-3-5-14(6-4-13)18-12-2-9-17-10-7-16-8-11-17/h9-12,24H,5-8,13-23H2,1-3H3;12H,4-11H2,1-3H3;3-6,16H,2,7-12H2
InChIKeyIEXZLVICBBJBPX-UHFFFAOYSA-N
XLogP11.55
TPSA108.01 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001050.28
LogP ≤ 511.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl 4-(4-bromobutyl)piperidine-1-carboxylate;tert-butyl 4-[4-[4-[3-(4-isocyanophenoxy)propyl]piperazin-1-yl]butyl]piperidine-1-carboxylate;1-[3-(4-isocyanophenoxy)propyl]piperazine with MolForge

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Related Compounds

tert-butyl 4-[2-(4-fluorophenoxy)ethyl]piperidine-1-carboxylate
CID 58808104
tert-butyl 4-[3-[4-(4-hydroxy-3,3-dimethylbutanoyl)phenoxy]propyl]piperidine-1-carboxylate
CID 159636919
tert-butyl 3-(3-piperazin-1-ylpropyl)piperidine-1-carboxylate
CID 155858325
tert-butyl 4-[2-(4-cyanophenoxy)ethyl]piperidine-1-carboxylate
CID 23034009
tert-butyl 4-(2-phenoxyethyl)piperidine-1-carboxylate
CID 58808100
tert-butyl 3-(3-piperazin-1-ylpropyl)piperidine-1-carboxylate;hydrochloride
CID 155858324
tert-butyl 4-[2-(4-ethylphenoxy)ethyl]piperidine-1-carboxylate
CID 143255517
tert-butyl N-[3-(4-isocyanophenoxy)propyl]-N-piperidin-4-ylcarbamate
CID 58996527
tert-butyl 3-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazine-1-carbonyl]azetidine-1-carboxylate
CID 18540093
tert-butyl 4-(3-bromopropyl)piperazine-1-carboxylate
CID 15946517
benzyl 4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propyl]piperazine-1-carboxylate
CID 166066109
tert-butyl 4-[3-(3-fluoro-4-methylsulfinylphenoxy)propyl]piperidine-1-carboxylate
CID 59234126

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-bromobutyl)piperidine-1-carboxylate;tert-butyl 4-[4-[4-[3-(4-isocyanophenoxy)propyl]piperazin-1-yl]butyl]piperidine-1-carboxylate;1-[3-(4-isocyanophenoxy)propyl]piperazine?
The IUPAC name of tert-butyl 4-(4-bromobutyl)piperidine-1-carboxylate;tert-butyl 4-[4-[4-[3-(4-isocyanophenoxy)propyl]piperazin-1-yl]butyl]piperidine-1-carboxylate;1-[3-(4-isocyanophenoxy)propyl]piperazine (CID 158679494) is tert-butyl 4-(4-bromobutyl)piperidine-1-carboxylate;tert-butyl 4-[4-[4-[3-(4-isocyanophenoxy)propyl]piperazin-1-yl]butyl]piperidine-1-carboxylate;1-[3-(4-isocyanophenoxy)propyl]piperazine.
What is the SMILES notation for tert-butyl 4-(4-bromobutyl)piperidine-1-carboxylate;tert-butyl 4-[4-[4-[3-(4-isocyanophenoxy)propyl]piperazin-1-yl]butyl]piperidine-1-carboxylate;1-[3-(4-isocyanophenoxy)propyl]piperazine?
The canonical SMILES for tert-butyl 4-(4-bromobutyl)piperidine-1-carboxylate;tert-butyl 4-[4-[4-[3-(4-isocyanophenoxy)propyl]piperazin-1-yl]butyl]piperidine-1-carboxylate;1-[3-(4-isocyanophenoxy)propyl]piperazine is CC(C)(C)OC(=O)N1CCC(CCCCBr)CC1.[C-]#[N+]c1ccc(OCCCN2CCN(CCCCC3CCN(C(=O)OC(C)(C)C)CC3)CC2)cc1.[C-]#[N+]c1ccc(OCCCN2CCNCC2)cc1.
What is the InChIKey of tert-butyl 4-(4-bromobutyl)piperidine-1-carboxylate;tert-butyl 4-[4-[4-[3-(4-isocyanophenoxy)propyl]piperazin-1-yl]butyl]piperidine-1-carboxylate;1-[3-(4-isocyanophenoxy)propyl]piperazine?
The InChIKey is IEXZLVICBBJBPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44N4O3.C14H26BrNO2.C14H19N3O/c1-28(2,3)35-27(33)32-17-13-24(14-18-32)8-5-6-15-30-19-21-31(22-20-30)16-7-23-34-26-11-9-25(29-4)10-12-26;1-14(2,3)18-13(17)16-10-7-12(8-11-16)6-4-5-9-15;1-15-13-3-5-14(6-4-13)18-12-2-9-17-10-7-16-8-11-17/h9-12,24H,5-8,13-23H2,1-3H3;12H,4-11H2,1-3H3;3-6,16H,2,7-12H2.
What are the key properties of tert-butyl 4-(4-bromobutyl)piperidine-1-carboxylate;tert-butyl 4-[4-[4-[3-(4-isocyanophenoxy)propyl]piperazin-1-yl]butyl]piperidine-1-carboxylate;1-[3-(4-isocyanophenoxy)propyl]piperazine?
tert-butyl 4-(4-bromobutyl)piperidine-1-carboxylate;tert-butyl 4-[4-[4-[3-(4-isocyanophenoxy)propyl]piperazin-1-yl]butyl]piperidine-1-carboxylate;1-[3-(4-isocyanophenoxy)propyl]piperazine has a molecular weight of 1050.28 g/mol, XLogP of 11.55, 19 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-bromobutyl)piperidine-1-carboxylate;tert-butyl 4-[4-[4-[3-(4-isocyanophenoxy)propyl]piperazin-1-yl]butyl]piperidine-1-carboxylate;1-[3-(4-isocyanophenoxy)propyl]piperazine is sourced from PubChem (CID 158679494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).