2-[[4-amino-3-bromo-5-(piperidin-1-ylmethyl)phenyl]methoxy]ethyl 2-(3-benzoylphenyl)butanoate

C32H37BrN2O4 — CID 70530942

IUPAC2-[[4-amino-3-bromo-5-(piperidin-1-ylmethyl)phenyl]methoxy]ethyl 2-(3-benzoylphenyl)butanoate
SMILESCCC(C(=O)OCCOCc1cc(Br)c(N)c(CN2CCCCC2)c1)c1cccc(C(=O)c2ccccc2)c1
InChIInChI=1S/C32H37BrN2O4/c1-2-28(25-12-9-13-26(20-25)31(36)24-10-5-3-6-11-24)32(37)39-17-16-38-22-23-18-27(30(34)29(33)19-23)21-35-14-7-4-8-15-35/h3,5-6,9-13,18-20,28H,2,4,7-8,14-17,21-22,34H2,1H3
InChIKeyNLCAAUUUANHFJI-UHFFFAOYSA-N
MW593.56 g/mol
LogP6.50
Rot. Bonds12

About 2-[[4-amino-3-bromo-5-(piperidin-1-ylmethyl)phenyl]methoxy]ethyl 2-(3-benzoylphenyl)butanoate

2-[[4-amino-3-bromo-5-(piperidin-1-ylmethyl)phenyl]methoxy]ethyl 2-(3-benzoylphenyl)butanoate (PubChem CID 70530942) has the molecular formula C32H37BrN2O4 and a molecular weight of 593.56 g/mol. Its IUPAC name is 2-[[4-amino-3-bromo-5-(piperidin-1-ylmethyl)phenyl]methoxy]ethyl 2-(3-benzoylphenyl)butanoate.

Molecular Properties

Compound Name2-[[4-amino-3-bromo-5-(piperidin-1-ylmethyl)phenyl]methoxy]ethyl 2-(3-benzoylphenyl)butanoate
PubChem CID70530942
Molecular FormulaC32H37BrN2O4
Molecular Weight593.56 g/mol
Exact Mass592.19
IUPAC Name2-[[4-amino-3-bromo-5-(piperidin-1-ylmethyl)phenyl]methoxy]ethyl 2-(3-benzoylphenyl)butanoate
SMILESCCC(C(=O)OCCOCc1cc(Br)c(N)c(CN2CCCCC2)c1)c1cccc(C(=O)c2ccccc2)c1
InChIInChI=1S/C32H37BrN2O4/c1-2-28(25-12-9-13-26(20-25)31(36)24-10-5-3-6-11-24)32(37)39-17-16-38-22-23-18-27(30(34)29(33)19-23)21-35-14-7-4-8-15-35/h3,5-6,9-13,18-20,28H,2,4,7-8,14-17,21-22,34H2,1H3
InChIKeyNLCAAUUUANHFJI-UHFFFAOYSA-N
XLogP6.50
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.56
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-3-bromo-5-(piperidin-1-ylmethyl)phenyl]methoxy]ethyl 2-(3-benzoylphenyl)butanoate?
The IUPAC name of 2-[[4-amino-3-bromo-5-(piperidin-1-ylmethyl)phenyl]methoxy]ethyl 2-(3-benzoylphenyl)butanoate (CID 70530942) is 2-[[4-amino-3-bromo-5-(piperidin-1-ylmethyl)phenyl]methoxy]ethyl 2-(3-benzoylphenyl)butanoate.
What is the SMILES notation for 2-[[4-amino-3-bromo-5-(piperidin-1-ylmethyl)phenyl]methoxy]ethyl 2-(3-benzoylphenyl)butanoate?
The canonical SMILES for 2-[[4-amino-3-bromo-5-(piperidin-1-ylmethyl)phenyl]methoxy]ethyl 2-(3-benzoylphenyl)butanoate is CCC(C(=O)OCCOCc1cc(Br)c(N)c(CN2CCCCC2)c1)c1cccc(C(=O)c2ccccc2)c1.
What is the InChIKey of 2-[[4-amino-3-bromo-5-(piperidin-1-ylmethyl)phenyl]methoxy]ethyl 2-(3-benzoylphenyl)butanoate?
The InChIKey is NLCAAUUUANHFJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37BrN2O4/c1-2-28(25-12-9-13-26(20-25)31(36)24-10-5-3-6-11-24)32(37)39-17-16-38-22-23-18-27(30(34)29(33)19-23)21-35-14-7-4-8-15-35/h3,5-6,9-13,18-20,28H,2,4,7-8,14-17,21-22,34H2,1H3.
What are the key properties of 2-[[4-amino-3-bromo-5-(piperidin-1-ylmethyl)phenyl]methoxy]ethyl 2-(3-benzoylphenyl)butanoate?
2-[[4-amino-3-bromo-5-(piperidin-1-ylmethyl)phenyl]methoxy]ethyl 2-(3-benzoylphenyl)butanoate has a molecular weight of 593.56 g/mol, XLogP of 6.50, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-3-bromo-5-(piperidin-1-ylmethyl)phenyl]methoxy]ethyl 2-(3-benzoylphenyl)butanoate is sourced from PubChem (CID 70530942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).