4-[4-[[4-bromo-2-(diethylaminomethyl)phenyl]methoxy]benzoyl]-N-octylpiperazine-1-carboxamide

C32H47BrN4O3 — CID 11410966

IUPAC4-[4-[[4-bromo-2-(diethylaminomethyl)phenyl]methoxy]benzoyl]-N-octylpiperazine-1-carboxamide
SMILESCCCCCCCCNC(=O)N1CCN(C(=O)c2ccc(OCc3ccc(Br)cc3CN(CC)CC)cc2)CC1
InChIInChI=1S/C32H47BrN4O3/c1-4-7-8-9-10-11-18-34-32(39)37-21-19-36(20-22-37)31(38)26-13-16-30(17-14-26)40-25-27-12-15-29(33)23-28(27)24-35(5-2)6-3/h12-17,23H,4-11,18-22,24-25H2,1-3H3,(H,34,39)
InChIKeySQGYUCZDNNOJAB-UHFFFAOYSA-N
MW615.66 g/mol
LogP6.70
Rot. Bonds15

About 4-[4-[[4-bromo-2-(diethylaminomethyl)phenyl]methoxy]benzoyl]-N-octylpiperazine-1-carboxamide

4-[4-[[4-bromo-2-(diethylaminomethyl)phenyl]methoxy]benzoyl]-N-octylpiperazine-1-carboxamide (PubChem CID 11410966) has the molecular formula C32H47BrN4O3 and a molecular weight of 615.66 g/mol. Its IUPAC name is 4-[4-[[4-bromo-2-(diethylaminomethyl)phenyl]methoxy]benzoyl]-N-octylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[4-[[4-bromo-2-(diethylaminomethyl)phenyl]methoxy]benzoyl]-N-octylpiperazine-1-carboxamide
PubChem CID11410966
Molecular FormulaC32H47BrN4O3
Molecular Weight615.66 g/mol
Exact Mass614.28
IUPAC Name4-[4-[[4-bromo-2-(diethylaminomethyl)phenyl]methoxy]benzoyl]-N-octylpiperazine-1-carboxamide
SMILESCCCCCCCCNC(=O)N1CCN(C(=O)c2ccc(OCc3ccc(Br)cc3CN(CC)CC)cc2)CC1
InChIInChI=1S/C32H47BrN4O3/c1-4-7-8-9-10-11-18-34-32(39)37-21-19-36(20-22-37)31(38)26-13-16-30(17-14-26)40-25-27-12-15-29(33)23-28(27)24-35(5-2)6-3/h12-17,23H,4-11,18-22,24-25H2,1-3H3,(H,34,39)
InChIKeySQGYUCZDNNOJAB-UHFFFAOYSA-N
XLogP6.70
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.66
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-bromo-2-(diethylaminomethyl)phenyl]methoxy]benzoyl]-N-octylpiperazine-1-carboxamide?
The IUPAC name of 4-[4-[[4-bromo-2-(diethylaminomethyl)phenyl]methoxy]benzoyl]-N-octylpiperazine-1-carboxamide (CID 11410966) is 4-[4-[[4-bromo-2-(diethylaminomethyl)phenyl]methoxy]benzoyl]-N-octylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[4-[[4-bromo-2-(diethylaminomethyl)phenyl]methoxy]benzoyl]-N-octylpiperazine-1-carboxamide?
The canonical SMILES for 4-[4-[[4-bromo-2-(diethylaminomethyl)phenyl]methoxy]benzoyl]-N-octylpiperazine-1-carboxamide is CCCCCCCCNC(=O)N1CCN(C(=O)c2ccc(OCc3ccc(Br)cc3CN(CC)CC)cc2)CC1.
What is the InChIKey of 4-[4-[[4-bromo-2-(diethylaminomethyl)phenyl]methoxy]benzoyl]-N-octylpiperazine-1-carboxamide?
The InChIKey is SQGYUCZDNNOJAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H47BrN4O3/c1-4-7-8-9-10-11-18-34-32(39)37-21-19-36(20-22-37)31(38)26-13-16-30(17-14-26)40-25-27-12-15-29(33)23-28(27)24-35(5-2)6-3/h12-17,23H,4-11,18-22,24-25H2,1-3H3,(H,34,39).
What are the key properties of 4-[4-[[4-bromo-2-(diethylaminomethyl)phenyl]methoxy]benzoyl]-N-octylpiperazine-1-carboxamide?
4-[4-[[4-bromo-2-(diethylaminomethyl)phenyl]methoxy]benzoyl]-N-octylpiperazine-1-carboxamide has a molecular weight of 615.66 g/mol, XLogP of 6.70, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-bromo-2-(diethylaminomethyl)phenyl]methoxy]benzoyl]-N-octylpiperazine-1-carboxamide is sourced from PubChem (CID 11410966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).