N-[(6-bromo-3-pyridinyl)methyl]-6-[4-[2-(4-methoxyphenyl)phenyl]piperazin-1-yl]hexanamide

C29H35BrN4O2 — CID 90185990

IUPACN-[(6-bromo-3-pyridinyl)methyl]-6-[4-[2-(4-methoxyphenyl)phenyl]piperazin-1-yl]hexanamide
SMILESCOc1ccc(-c2ccccc2N2CCN(CCCCCC(=O)NCc3ccc(Br)nc3)CC2)cc1
InChIInChI=1S/C29H35BrN4O2/c1-36-25-13-11-24(12-14-25)26-7-4-5-8-27(26)34-19-17-33(18-20-34)16-6-2-3-9-29(35)32-22-23-10-15-28(30)31-21-23/h4-5,7-8,10-15,21H,2-3,6,9,16-20,22H2,1H3,(H,32,35)
InChIKeyDAOICOSTQPVDDA-UHFFFAOYSA-N
MW551.53 g/mol
LogP5.52
Rot. Bonds11

About N-[(6-bromo-3-pyridinyl)methyl]-6-[4-[2-(4-methoxyphenyl)phenyl]piperazin-1-yl]hexanamide

N-[(6-bromo-3-pyridinyl)methyl]-6-[4-[2-(4-methoxyphenyl)phenyl]piperazin-1-yl]hexanamide (PubChem CID 90185990) has the molecular formula C29H35BrN4O2 and a molecular weight of 551.53 g/mol. Its IUPAC name is N-[(6-bromo-3-pyridinyl)methyl]-6-[4-[2-(4-methoxyphenyl)phenyl]piperazin-1-yl]hexanamide.

Molecular Properties

Compound NameN-[(6-bromo-3-pyridinyl)methyl]-6-[4-[2-(4-methoxyphenyl)phenyl]piperazin-1-yl]hexanamide
PubChem CID90185990
Molecular FormulaC29H35BrN4O2
Molecular Weight551.53 g/mol
Exact Mass550.19
IUPAC NameN-[(6-bromo-3-pyridinyl)methyl]-6-[4-[2-(4-methoxyphenyl)phenyl]piperazin-1-yl]hexanamide
SMILESCOc1ccc(-c2ccccc2N2CCN(CCCCCC(=O)NCc3ccc(Br)nc3)CC2)cc1
InChIInChI=1S/C29H35BrN4O2/c1-36-25-13-11-24(12-14-25)26-7-4-5-8-27(26)34-19-17-33(18-20-34)16-6-2-3-9-29(35)32-22-23-10-15-28(30)31-21-23/h4-5,7-8,10-15,21H,2-3,6,9,16-20,22H2,1H3,(H,32,35)
InChIKeyDAOICOSTQPVDDA-UHFFFAOYSA-N
XLogP5.52
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.53
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(methoxymethoxy)phenyl]methyl]-6-[4-(2-phenylphenyl)piperazin-1-yl]hexanamide
CID 134156520
N-[[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]methyl]pentanamide
CID 139749928
N-[(4-tert-butylphenyl)methyl]-5-[4-(2-methoxyphenyl)piperazin-1-yl]pentanamide
CID 162676059
N-benzyl-3-[4-(4-methoxyphenyl)piperazin-1-yl]propanamide
CID 109018803
N-[(2-hydroxyphenyl)methyl]-5-[4-(2-methoxyphenyl)piperazin-1-yl]pentanamide
CID 162643558
N-[(4-cyanophenyl)methyl]-3-[2-[4-(2-phenylphenyl)piperazin-1-yl]ethoxy]propanamide
CID 90178632
N-[[2-(3-fluorophenyl)phenyl]methyl]-5-[4-(2-methoxyphenyl)piperazin-1-yl]pentanamide
CID 72550200
4-(4-methoxyphenoxy)-N-[(6-methoxy-3-pyridinyl)methyl]butanamide
CID 18139589
N'-hydroxy-N-[(4-methoxyphenyl)methyl]heptanediamide
CID 71661021
1-[4-(4-chloro-3-fluorophenoxy)butyl]-4-[2-(4-methoxyphenyl)phenyl]piperazine
CID 162642955
3-(4-methoxyphenyl)-N-[3-(4-phenylpiperazin-1-yl)propyl]propanamide
CID 42224410
3-(4-methoxyphenyl)-N-[3-[4-[3-[3-(4-methoxyphenyl)propanoylamino]propyl]piperazin-1-yl]propyl]propanamide
CID 4085805

Frequently Asked Questions

What is the IUPAC name of N-[(6-bromo-3-pyridinyl)methyl]-6-[4-[2-(4-methoxyphenyl)phenyl]piperazin-1-yl]hexanamide?
The IUPAC name of N-[(6-bromo-3-pyridinyl)methyl]-6-[4-[2-(4-methoxyphenyl)phenyl]piperazin-1-yl]hexanamide (CID 90185990) is N-[(6-bromo-3-pyridinyl)methyl]-6-[4-[2-(4-methoxyphenyl)phenyl]piperazin-1-yl]hexanamide.
What is the SMILES notation for N-[(6-bromo-3-pyridinyl)methyl]-6-[4-[2-(4-methoxyphenyl)phenyl]piperazin-1-yl]hexanamide?
The canonical SMILES for N-[(6-bromo-3-pyridinyl)methyl]-6-[4-[2-(4-methoxyphenyl)phenyl]piperazin-1-yl]hexanamide is COc1ccc(-c2ccccc2N2CCN(CCCCCC(=O)NCc3ccc(Br)nc3)CC2)cc1.
What is the InChIKey of N-[(6-bromo-3-pyridinyl)methyl]-6-[4-[2-(4-methoxyphenyl)phenyl]piperazin-1-yl]hexanamide?
The InChIKey is DAOICOSTQPVDDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35BrN4O2/c1-36-25-13-11-24(12-14-25)26-7-4-5-8-27(26)34-19-17-33(18-20-34)16-6-2-3-9-29(35)32-22-23-10-15-28(30)31-21-23/h4-5,7-8,10-15,21H,2-3,6,9,16-20,22H2,1H3,(H,32,35).
What are the key properties of N-[(6-bromo-3-pyridinyl)methyl]-6-[4-[2-(4-methoxyphenyl)phenyl]piperazin-1-yl]hexanamide?
N-[(6-bromo-3-pyridinyl)methyl]-6-[4-[2-(4-methoxyphenyl)phenyl]piperazin-1-yl]hexanamide has a molecular weight of 551.53 g/mol, XLogP of 5.52, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-bromo-3-pyridinyl)methyl]-6-[4-[2-(4-methoxyphenyl)phenyl]piperazin-1-yl]hexanamide is sourced from PubChem (CID 90185990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).