3-bromo-4-[[hydroxy-[(4-iodophenyl)methyl]amino]methyl]-N-[(4-pentylphenyl)methyl]benzamide

C27H30BrIN2O2 — CID 87769377

IUPAC3-bromo-4-[[hydroxy-[(4-iodophenyl)methyl]amino]methyl]-N-[(4-pentylphenyl)methyl]benzamide
SMILESCCCCCc1ccc(CNC(=O)c2ccc(CN(O)Cc3ccc(I)cc3)c(Br)c2)cc1
InChIInChI=1S/C27H30BrIN2O2/c1-2-3-4-5-20-6-8-21(9-7-20)17-30-27(32)23-12-13-24(26(28)16-23)19-31(33)18-22-10-14-25(29)15-11-22/h6-16,33H,2-5,17-19H2,1H3,(H,30,32)
InChIKeyBTWKYZNZYKVFSZ-UHFFFAOYSA-N
MW621.36 g/mol
LogP7.11
Rot. Bonds11

About 3-bromo-4-[[hydroxy-[(4-iodophenyl)methyl]amino]methyl]-N-[(4-pentylphenyl)methyl]benzamide

3-bromo-4-[[hydroxy-[(4-iodophenyl)methyl]amino]methyl]-N-[(4-pentylphenyl)methyl]benzamide (PubChem CID 87769377) has the molecular formula C27H30BrIN2O2 and a molecular weight of 621.36 g/mol. Its IUPAC name is 3-bromo-4-[[hydroxy-[(4-iodophenyl)methyl]amino]methyl]-N-[(4-pentylphenyl)methyl]benzamide.

Molecular Properties

Compound Name3-bromo-4-[[hydroxy-[(4-iodophenyl)methyl]amino]methyl]-N-[(4-pentylphenyl)methyl]benzamide
PubChem CID87769377
Molecular FormulaC27H30BrIN2O2
Molecular Weight621.36 g/mol
Exact Mass620.05
IUPAC Name3-bromo-4-[[hydroxy-[(4-iodophenyl)methyl]amino]methyl]-N-[(4-pentylphenyl)methyl]benzamide
SMILESCCCCCc1ccc(CNC(=O)c2ccc(CN(O)Cc3ccc(I)cc3)c(Br)c2)cc1
InChIInChI=1S/C27H30BrIN2O2/c1-2-3-4-5-20-6-8-21(9-7-20)17-30-27(32)23-12-13-24(26(28)16-23)19-31(33)18-22-10-14-25(29)15-11-22/h6-16,33H,2-5,17-19H2,1H3,(H,30,32)
InChIKeyBTWKYZNZYKVFSZ-UHFFFAOYSA-N
XLogP7.11
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.36
LogP ≤ 57.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-bromo-N-[(4-pentylphenyl)methyl]-4-[[(4-phenoxyphenyl)methylamino]methyl]benzamide
CID 141074572
3-bromo-N-[(4-pentylphenyl)methyl]-4-[[[2-(trifluoromethoxy)phenyl]methylamino]methyl]benzamide
CID 69291655
N-[(4-pentylphenyl)methyl]-1,3-benzothiazole-6-carboxamide
CID 59192291
2-[(4-chlorophenyl)methyl-[[3-[(4-pentylphenyl)methylcarbamoyl]phenyl]methyl]amino]-2-oxoacetic acid
CID 10239251
N-(1,3-benzodioxol-5-ylmethyl)-4-heptylbenzamide
CID 5104901
3-bromo-4-[[methyl(pentyl)amino]methyl]benzohydrazide
CID 102774523
3,5-dibromo-4-[2-[3-(4-fluorophenyl)phenyl]ethyl]-N-[(4-pentylphenyl)methyl]benzamide
CID 173155725
3-bromo-4-octylbenzoic acid
CID 23333446
3-bromo-4-hexylbenzoic acid
CID 45072108
N-[(4-butylphenyl)methyl]-1-methylpyridin-1-ium-4-carboxamide
CID 123663391
4-[[[2-(4-butylphenyl)acetyl]amino]methyl]-N,N-dimethylbenzamide
CID 46422120
3-bromo-N-[[4-(dimethylamino)phenyl]methyl]-4-fluorobenzamide
CID 103706462

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[[hydroxy-[(4-iodophenyl)methyl]amino]methyl]-N-[(4-pentylphenyl)methyl]benzamide?
The IUPAC name of 3-bromo-4-[[hydroxy-[(4-iodophenyl)methyl]amino]methyl]-N-[(4-pentylphenyl)methyl]benzamide (CID 87769377) is 3-bromo-4-[[hydroxy-[(4-iodophenyl)methyl]amino]methyl]-N-[(4-pentylphenyl)methyl]benzamide.
What is the SMILES notation for 3-bromo-4-[[hydroxy-[(4-iodophenyl)methyl]amino]methyl]-N-[(4-pentylphenyl)methyl]benzamide?
The canonical SMILES for 3-bromo-4-[[hydroxy-[(4-iodophenyl)methyl]amino]methyl]-N-[(4-pentylphenyl)methyl]benzamide is CCCCCc1ccc(CNC(=O)c2ccc(CN(O)Cc3ccc(I)cc3)c(Br)c2)cc1.
What is the InChIKey of 3-bromo-4-[[hydroxy-[(4-iodophenyl)methyl]amino]methyl]-N-[(4-pentylphenyl)methyl]benzamide?
The InChIKey is BTWKYZNZYKVFSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30BrIN2O2/c1-2-3-4-5-20-6-8-21(9-7-20)17-30-27(32)23-12-13-24(26(28)16-23)19-31(33)18-22-10-14-25(29)15-11-22/h6-16,33H,2-5,17-19H2,1H3,(H,30,32).
What are the key properties of 3-bromo-4-[[hydroxy-[(4-iodophenyl)methyl]amino]methyl]-N-[(4-pentylphenyl)methyl]benzamide?
3-bromo-4-[[hydroxy-[(4-iodophenyl)methyl]amino]methyl]-N-[(4-pentylphenyl)methyl]benzamide has a molecular weight of 621.36 g/mol, XLogP of 7.11, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[[hydroxy-[(4-iodophenyl)methyl]amino]methyl]-N-[(4-pentylphenyl)methyl]benzamide is sourced from PubChem (CID 87769377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).