3-bromo-N-[(4-pentylphenyl)methyl]-4-[[(4-phenoxyphenyl)methylamino]methyl]benzamide

C33H35BrN2O2 — CID 141074572

IUPAC3-bromo-N-[(4-pentylphenyl)methyl]-4-[[(4-phenoxyphenyl)methylamino]methyl]benzamide
SMILESCCCCCc1ccc(CNC(=O)c2ccc(CNCc3ccc(Oc4ccccc4)cc3)c(Br)c2)cc1
InChIInChI=1S/C33H35BrN2O2/c1-2-3-5-8-25-11-13-27(14-12-25)23-36-33(37)28-17-18-29(32(34)21-28)24-35-22-26-15-19-31(20-16-26)38-30-9-6-4-7-10-30/h4,6-7,9-21,35H,2-3,5,8,22-24H2,1H3,(H,36,37)
InChIKeyBDQSAOMJIUFMKU-UHFFFAOYSA-N
MW571.56 g/mol
LogP8.19
Rot. Bonds13

About 3-bromo-N-[(4-pentylphenyl)methyl]-4-[[(4-phenoxyphenyl)methylamino]methyl]benzamide

3-bromo-N-[(4-pentylphenyl)methyl]-4-[[(4-phenoxyphenyl)methylamino]methyl]benzamide (PubChem CID 141074572) has the molecular formula C33H35BrN2O2 and a molecular weight of 571.56 g/mol. Its IUPAC name is 3-bromo-N-[(4-pentylphenyl)methyl]-4-[[(4-phenoxyphenyl)methylamino]methyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[(4-pentylphenyl)methyl]-4-[[(4-phenoxyphenyl)methylamino]methyl]benzamide
PubChem CID141074572
Molecular FormulaC33H35BrN2O2
Molecular Weight571.56 g/mol
Exact Mass570.19
IUPAC Name3-bromo-N-[(4-pentylphenyl)methyl]-4-[[(4-phenoxyphenyl)methylamino]methyl]benzamide
SMILESCCCCCc1ccc(CNC(=O)c2ccc(CNCc3ccc(Oc4ccccc4)cc3)c(Br)c2)cc1
InChIInChI=1S/C33H35BrN2O2/c1-2-3-5-8-25-11-13-27(14-12-25)23-36-33(37)28-17-18-29(32(34)21-28)24-35-22-26-15-19-31(20-16-26)38-30-9-6-4-7-10-30/h4,6-7,9-21,35H,2-3,5,8,22-24H2,1H3,(H,36,37)
InChIKeyBDQSAOMJIUFMKU-UHFFFAOYSA-N
XLogP8.19
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.56
LogP ≤ 58.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-[(4-pentylphenyl)methyl]-4-[[[2-(trifluoromethoxy)phenyl]methylamino]methyl]benzamide
CID 69291655
3-bromo-4-[[[3-(4-fluorophenyl)phenyl]methylamino]methyl]-N-[2-(4-phenoxyphenyl)ethyl]benzamide
CID 173196073
3-bromo-4-[[hydroxy-[(4-iodophenyl)methyl]amino]methyl]-N-[(4-pentylphenyl)methyl]benzamide
CID 87769377
4-[4-[2-(hydroxyamino)-2-(3-phenoxyphenyl)ethyl]phenyl]-N-[(4-pentylphenyl)methyl]benzamide
CID 173155425
N-benzyl-4-[4-(benzylcarbamoyl)phenoxy]benzamide
CID 2223099
3-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]-N-[(4-pentylphenyl)methyl]benzamide
CID 173155687
methyl 4-(4-pentylphenoxy)benzoate
CID 142415116
4-butyl-N-[[3-[4-[1-(4-butylphenyl)ethenylamino]phenoxy]phenyl]methyl]benzamide
CID 143013733
N-[(4-phenoxyphenyl)methyl]pentan-1-amine
CID 10754466
bis[4-(4-hexylphenoxy)phenyl]methanone
CID 139804555
N-[(4-phenoxyphenyl)methyl]butanamide
CID 155214759
N-[(4-pentylphenyl)methyl]-1,3-benzothiazole-6-carboxamide
CID 59192291

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(4-pentylphenyl)methyl]-4-[[(4-phenoxyphenyl)methylamino]methyl]benzamide?
The IUPAC name of 3-bromo-N-[(4-pentylphenyl)methyl]-4-[[(4-phenoxyphenyl)methylamino]methyl]benzamide (CID 141074572) is 3-bromo-N-[(4-pentylphenyl)methyl]-4-[[(4-phenoxyphenyl)methylamino]methyl]benzamide.
What is the SMILES notation for 3-bromo-N-[(4-pentylphenyl)methyl]-4-[[(4-phenoxyphenyl)methylamino]methyl]benzamide?
The canonical SMILES for 3-bromo-N-[(4-pentylphenyl)methyl]-4-[[(4-phenoxyphenyl)methylamino]methyl]benzamide is CCCCCc1ccc(CNC(=O)c2ccc(CNCc3ccc(Oc4ccccc4)cc3)c(Br)c2)cc1.
What is the InChIKey of 3-bromo-N-[(4-pentylphenyl)methyl]-4-[[(4-phenoxyphenyl)methylamino]methyl]benzamide?
The InChIKey is BDQSAOMJIUFMKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35BrN2O2/c1-2-3-5-8-25-11-13-27(14-12-25)23-36-33(37)28-17-18-29(32(34)21-28)24-35-22-26-15-19-31(20-16-26)38-30-9-6-4-7-10-30/h4,6-7,9-21,35H,2-3,5,8,22-24H2,1H3,(H,36,37).
What are the key properties of 3-bromo-N-[(4-pentylphenyl)methyl]-4-[[(4-phenoxyphenyl)methylamino]methyl]benzamide?
3-bromo-N-[(4-pentylphenyl)methyl]-4-[[(4-phenoxyphenyl)methylamino]methyl]benzamide has a molecular weight of 571.56 g/mol, XLogP of 8.19, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(4-pentylphenyl)methyl]-4-[[(4-phenoxyphenyl)methylamino]methyl]benzamide is sourced from PubChem (CID 141074572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).