3-bromo-N-[[(3-bromobenzoyl)amino]-(4-heptoxy-3-methoxyphenyl)methyl]benzamide

C29H32Br2N2O4 — CID 5209327

IUPAC3-bromo-N-[[(3-bromobenzoyl)amino]-(4-heptoxy-3-methoxyphenyl)methyl]benzamide
SMILESCCCCCCCOc1ccc(C(NC(=O)c2cccc(Br)c2)NC(=O)c2cccc(Br)c2)cc1OC
InChIInChI=1S/C29H32Br2N2O4/c1-3-4-5-6-7-16-37-25-15-14-20(19-26(25)36-2)27(32-28(34)21-10-8-12-23(30)17-21)33-29(35)22-11-9-13-24(31)18-22/h8-15,17-19,27H,3-7,16H2,1-2H3,(H,32,34)(H,33,35)
InChIKeyKSTHVJGFAXKZMI-UHFFFAOYSA-N
MW632.39 g/mol
LogP7.43
Rot. Bonds13

About 3-bromo-N-[[(3-bromobenzoyl)amino]-(4-heptoxy-3-methoxyphenyl)methyl]benzamide

3-bromo-N-[[(3-bromobenzoyl)amino]-(4-heptoxy-3-methoxyphenyl)methyl]benzamide (PubChem CID 5209327) has the molecular formula C29H32Br2N2O4 and a molecular weight of 632.39 g/mol. Its IUPAC name is 3-bromo-N-[[(3-bromobenzoyl)amino]-(4-heptoxy-3-methoxyphenyl)methyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[[(3-bromobenzoyl)amino]-(4-heptoxy-3-methoxyphenyl)methyl]benzamide
PubChem CID5209327
Molecular FormulaC29H32Br2N2O4
Molecular Weight632.39 g/mol
Exact Mass630.07
IUPAC Name3-bromo-N-[[(3-bromobenzoyl)amino]-(4-heptoxy-3-methoxyphenyl)methyl]benzamide
SMILESCCCCCCCOc1ccc(C(NC(=O)c2cccc(Br)c2)NC(=O)c2cccc(Br)c2)cc1OC
InChIInChI=1S/C29H32Br2N2O4/c1-3-4-5-6-7-16-37-25-15-14-20(19-26(25)36-2)27(32-28(34)21-10-8-12-23(30)17-21)33-29(35)22-11-9-13-24(31)18-22/h8-15,17-19,27H,3-7,16H2,1-2H3,(H,32,34)(H,33,35)
InChIKeyKSTHVJGFAXKZMI-UHFFFAOYSA-N
XLogP7.43
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.39
LogP ≤ 57.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N-[[(4-bromobenzoyl)amino]-(4-heptoxy-3-methoxyphenyl)methyl]benzamide
CID 5209328
N-[(3-methoxy-4-pentoxyphenyl)-[(3-methylbenzoyl)amino]methyl]-3-methylbenzamide
CID 5245031
4-fluoro-N-[[(4-fluorobenzoyl)amino]-(4-heptoxy-3-methoxyphenyl)methyl]benzamide
CID 18839438
4-chloro-N-[[(4-chlorobenzoyl)amino]-(3-methoxy-4-nonoxyphenyl)methyl]benzamide
CID 18839362
N-[acetamido-(4-hexoxy-3-methoxyphenyl)methyl]acetamide
CID 2139822
N-[(4-heptoxy-3-methoxyphenyl)-[(4-nitrobenzoyl)amino]methyl]-4-nitrobenzamide
CID 5209334
3-bromo-N-[[(3-bromobenzoyl)amino]-(4-methoxy-3-propan-2-yloxyphenyl)methyl]benzamide
CID 18890057
3,4-dimethoxy-N-[1-(3-methoxy-4-pentoxyphenyl)ethyl]benzamide
CID 55747285
N-[(4-hexoxy-3-methoxyphenyl)-(3-methylbutanoylamino)methyl]-3-methylbutanamide
CID 5258983
4-bromo-N-[[(4-bromobenzoyl)amino]-(4-ethoxy-3-methoxyphenyl)methyl]benzamide
CID 4512108
4-tert-butyl-N-[[(4-tert-butylbenzoyl)amino]-(3-methoxy-4-propoxyphenyl)methyl]benzamide
CID 18839441
3-bromo-N-[[(3-bromobenzoyl)amino]-(4-methoxyphenyl)methyl]benzamide
CID 2526949

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[(3-bromobenzoyl)amino]-(4-heptoxy-3-methoxyphenyl)methyl]benzamide?
The IUPAC name of 3-bromo-N-[[(3-bromobenzoyl)amino]-(4-heptoxy-3-methoxyphenyl)methyl]benzamide (CID 5209327) is 3-bromo-N-[[(3-bromobenzoyl)amino]-(4-heptoxy-3-methoxyphenyl)methyl]benzamide.
What is the SMILES notation for 3-bromo-N-[[(3-bromobenzoyl)amino]-(4-heptoxy-3-methoxyphenyl)methyl]benzamide?
The canonical SMILES for 3-bromo-N-[[(3-bromobenzoyl)amino]-(4-heptoxy-3-methoxyphenyl)methyl]benzamide is CCCCCCCOc1ccc(C(NC(=O)c2cccc(Br)c2)NC(=O)c2cccc(Br)c2)cc1OC.
What is the InChIKey of 3-bromo-N-[[(3-bromobenzoyl)amino]-(4-heptoxy-3-methoxyphenyl)methyl]benzamide?
The InChIKey is KSTHVJGFAXKZMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32Br2N2O4/c1-3-4-5-6-7-16-37-25-15-14-20(19-26(25)36-2)27(32-28(34)21-10-8-12-23(30)17-21)33-29(35)22-11-9-13-24(31)18-22/h8-15,17-19,27H,3-7,16H2,1-2H3,(H,32,34)(H,33,35).
What are the key properties of 3-bromo-N-[[(3-bromobenzoyl)amino]-(4-heptoxy-3-methoxyphenyl)methyl]benzamide?
3-bromo-N-[[(3-bromobenzoyl)amino]-(4-heptoxy-3-methoxyphenyl)methyl]benzamide has a molecular weight of 632.39 g/mol, XLogP of 7.43, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[[(3-bromobenzoyl)amino]-(4-heptoxy-3-methoxyphenyl)methyl]benzamide is sourced from PubChem (CID 5209327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).