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

C24H22Br2N2O4 — CID 4512108

IUPAC4-bromo-N-[[(4-bromobenzoyl)amino]-(4-ethoxy-3-methoxyphenyl)methyl]benzamide
SMILESCCOc1ccc(C(NC(=O)c2ccc(Br)cc2)NC(=O)c2ccc(Br)cc2)cc1OC
InChIInChI=1S/C24H22Br2N2O4/c1-3-32-20-13-8-17(14-21(20)31-2)22(27-23(29)15-4-9-18(25)10-5-15)28-24(30)16-6-11-19(26)12-7-16/h4-14,22H,3H2,1-2H3,(H,27,29)(H,28,30)
InChIKeyYWQWTJCICMEKBY-UHFFFAOYSA-N
MW562.26 g/mol
LogP5.48
Rot. Bonds8

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

4-bromo-N-[[(4-bromobenzoyl)amino]-(4-ethoxy-3-methoxyphenyl)methyl]benzamide (PubChem CID 4512108) has the molecular formula C24H22Br2N2O4 and a molecular weight of 562.26 g/mol. Its IUPAC name is 4-bromo-N-[[(4-bromobenzoyl)amino]-(4-ethoxy-3-methoxyphenyl)methyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[[(4-bromobenzoyl)amino]-(4-ethoxy-3-methoxyphenyl)methyl]benzamide
PubChem CID4512108
Molecular FormulaC24H22Br2N2O4
Molecular Weight562.26 g/mol
Exact Mass559.99
IUPAC Name4-bromo-N-[[(4-bromobenzoyl)amino]-(4-ethoxy-3-methoxyphenyl)methyl]benzamide
SMILESCCOc1ccc(C(NC(=O)c2ccc(Br)cc2)NC(=O)c2ccc(Br)cc2)cc1OC
InChIInChI=1S/C24H22Br2N2O4/c1-3-32-20-13-8-17(14-21(20)31-2)22(27-23(29)15-4-9-18(25)10-5-15)28-24(30)16-6-11-19(26)12-7-16/h4-14,22H,3H2,1-2H3,(H,27,29)(H,28,30)
InChIKeyYWQWTJCICMEKBY-UHFFFAOYSA-N
XLogP5.48
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.26
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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
4-bromo-N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]benzamide
CID 2450618
4-tert-butyl-N-[[(4-tert-butylbenzoyl)amino]-(3-methoxy-4-propoxyphenyl)methyl]benzamide
CID 18839441
4-bromo-N-[(2R)-1-[2-(4-ethoxy-3-methoxybenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 32810239
N-[1-(4-ethoxy-3-methoxyphenyl)ethyl]-4-methoxybenzamide
CID 46448222
3-bromo-N-[[(3-bromobenzoyl)amino]-(4-heptoxy-3-methoxyphenyl)methyl]benzamide
CID 5209327
N-[acetamido-(3-ethoxy-4-methoxyphenyl)methyl]acetamide
CID 5120159
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-[1-(4-bromophenyl)ethyl]-3,4-dimethoxybenzamide
CID 43874047
4-fluoro-N-[[(4-fluorobenzoyl)amino]-[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]benzamide
CID 18839435
N-[(1S)-1-(4-bromophenyl)ethyl]-4-ethoxy-3-methylbenzamide
CID 28558276

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[[(4-bromobenzoyl)amino]-(4-ethoxy-3-methoxyphenyl)methyl]benzamide?
The IUPAC name of 4-bromo-N-[[(4-bromobenzoyl)amino]-(4-ethoxy-3-methoxyphenyl)methyl]benzamide (CID 4512108) is 4-bromo-N-[[(4-bromobenzoyl)amino]-(4-ethoxy-3-methoxyphenyl)methyl]benzamide.
What is the SMILES notation for 4-bromo-N-[[(4-bromobenzoyl)amino]-(4-ethoxy-3-methoxyphenyl)methyl]benzamide?
The canonical SMILES for 4-bromo-N-[[(4-bromobenzoyl)amino]-(4-ethoxy-3-methoxyphenyl)methyl]benzamide is CCOc1ccc(C(NC(=O)c2ccc(Br)cc2)NC(=O)c2ccc(Br)cc2)cc1OC.
What is the InChIKey of 4-bromo-N-[[(4-bromobenzoyl)amino]-(4-ethoxy-3-methoxyphenyl)methyl]benzamide?
The InChIKey is YWQWTJCICMEKBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Br2N2O4/c1-3-32-20-13-8-17(14-21(20)31-2)22(27-23(29)15-4-9-18(25)10-5-15)28-24(30)16-6-11-19(26)12-7-16/h4-14,22H,3H2,1-2H3,(H,27,29)(H,28,30).
What are the key properties of 4-bromo-N-[[(4-bromobenzoyl)amino]-(4-ethoxy-3-methoxyphenyl)methyl]benzamide?
4-bromo-N-[[(4-bromobenzoyl)amino]-(4-ethoxy-3-methoxyphenyl)methyl]benzamide has a molecular weight of 562.26 g/mol, XLogP of 5.48, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[[(4-bromobenzoyl)amino]-(4-ethoxy-3-methoxyphenyl)methyl]benzamide is sourced from PubChem (CID 4512108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).