3-bromo-N-[2-(N-[3-bromo-4-(2-phenylethoxy)benzoyl]anilino)ethyl]-N-phenyl-4-(2-phenylethoxy)benzamide

C44H38Br2N2O4 — CID 17073276

IUPAC3-bromo-N-[2-(N-[3-bromo-4-(2-phenylethoxy)benzoyl]anilino)ethyl]-N-phenyl-4-(2-phenylethoxy)benzamide
SMILESO=C(c1ccc(OCCc2ccccc2)c(Br)c1)N(CCN(C(=O)c1ccc(OCCc2ccccc2)c(Br)c1)c1ccccc1)c1ccccc1
InChIInChI=1S/C44H38Br2N2O4/c45-39-31-35(21-23-41(39)51-29-25-33-13-5-1-6-14-33)43(49)47(37-17-9-3-10-18-37)27-28-48(38-19-11-4-12-20-38)44(50)36-22-24-42(40(46)32-36)52-30-26-34-15-7-2-8-16-34/h1-24,31-32H,25-30H2
InChIKeyRWDZPYZDQHWEEH-UHFFFAOYSA-N
MW818.61 g/mol
LogP10.45
Rot. Bonds15

About 3-bromo-N-[2-(N-[3-bromo-4-(2-phenylethoxy)benzoyl]anilino)ethyl]-N-phenyl-4-(2-phenylethoxy)benzamide

3-bromo-N-[2-(N-[3-bromo-4-(2-phenylethoxy)benzoyl]anilino)ethyl]-N-phenyl-4-(2-phenylethoxy)benzamide (PubChem CID 17073276) has the molecular formula C44H38Br2N2O4 and a molecular weight of 818.61 g/mol. Its IUPAC name is 3-bromo-N-[2-(N-[3-bromo-4-(2-phenylethoxy)benzoyl]anilino)ethyl]-N-phenyl-4-(2-phenylethoxy)benzamide.

Molecular Properties

Compound Name3-bromo-N-[2-(N-[3-bromo-4-(2-phenylethoxy)benzoyl]anilino)ethyl]-N-phenyl-4-(2-phenylethoxy)benzamide
PubChem CID17073276
Molecular FormulaC44H38Br2N2O4
Molecular Weight818.61 g/mol
Exact Mass816.12
IUPAC Name3-bromo-N-[2-(N-[3-bromo-4-(2-phenylethoxy)benzoyl]anilino)ethyl]-N-phenyl-4-(2-phenylethoxy)benzamide
SMILESO=C(c1ccc(OCCc2ccccc2)c(Br)c1)N(CCN(C(=O)c1ccc(OCCc2ccccc2)c(Br)c1)c1ccccc1)c1ccccc1
InChIInChI=1S/C44H38Br2N2O4/c45-39-31-35(21-23-41(39)51-29-25-33-13-5-1-6-14-33)43(49)47(37-17-9-3-10-18-37)27-28-48(38-19-11-4-12-20-38)44(50)36-22-24-42(40(46)32-36)52-30-26-34-15-7-2-8-16-34/h1-24,31-32H,25-30H2
InChIKeyRWDZPYZDQHWEEH-UHFFFAOYSA-N
XLogP10.45
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.61
LogP ≤ 510.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-N-ethyl-N-phenyl-4-(2-phenylethoxy)benzamide
CID 17072637
3-bromo-N-[2-(N-[3-bromo-4-(2-methylpropoxy)benzoyl]anilino)ethyl]-4-(2-methylpropoxy)-N-phenylbenzamide
CID 17352584
3-bromo-N-[6-[[3-bromo-4-(2-phenylethoxy)benzoyl]amino]hexyl]-4-(2-phenylethoxy)benzamide
CID 17073272
3-bromo-N-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 17229967
3-bromo-N-phenyl-4-(2-phenylethoxy)benzamide
CID 17072648
3-bromo-N-[2-(N-[3-bromo-4-(oxolan-2-ylmethoxy)benzoyl]anilino)ethyl]-4-(oxolan-2-ylmethoxy)-N-phenylbenzamide
CID 17131855
3-bromo-N-[2-(N-(3-bromo-4-methylbenzoyl)anilino)ethyl]-4-methyl-N-phenylbenzamide
CID 4511439
4-[3-bromo-4-(2-phenylethoxy)benzoyl]oxybenzoic acid
CID 54854543
3-bromo-N-[3-(phenylcarbamoyl)phenyl]-4-(2-phenylethoxy)benzamide
CID 54781131
5-bromo-N-ethyl-N-phenyl-2-(2-phenylethoxy)benzamide
CID 17046055
[3-bromo-4-(2-phenylethoxy)phenyl]methanol
CID 63050620
3-bromo-4-(3-phenylpropoxy)benzohydrazide
CID 54793160

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-(N-[3-bromo-4-(2-phenylethoxy)benzoyl]anilino)ethyl]-N-phenyl-4-(2-phenylethoxy)benzamide?
The IUPAC name of 3-bromo-N-[2-(N-[3-bromo-4-(2-phenylethoxy)benzoyl]anilino)ethyl]-N-phenyl-4-(2-phenylethoxy)benzamide (CID 17073276) is 3-bromo-N-[2-(N-[3-bromo-4-(2-phenylethoxy)benzoyl]anilino)ethyl]-N-phenyl-4-(2-phenylethoxy)benzamide.
What is the SMILES notation for 3-bromo-N-[2-(N-[3-bromo-4-(2-phenylethoxy)benzoyl]anilino)ethyl]-N-phenyl-4-(2-phenylethoxy)benzamide?
The canonical SMILES for 3-bromo-N-[2-(N-[3-bromo-4-(2-phenylethoxy)benzoyl]anilino)ethyl]-N-phenyl-4-(2-phenylethoxy)benzamide is O=C(c1ccc(OCCc2ccccc2)c(Br)c1)N(CCN(C(=O)c1ccc(OCCc2ccccc2)c(Br)c1)c1ccccc1)c1ccccc1.
What is the InChIKey of 3-bromo-N-[2-(N-[3-bromo-4-(2-phenylethoxy)benzoyl]anilino)ethyl]-N-phenyl-4-(2-phenylethoxy)benzamide?
The InChIKey is RWDZPYZDQHWEEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H38Br2N2O4/c45-39-31-35(21-23-41(39)51-29-25-33-13-5-1-6-14-33)43(49)47(37-17-9-3-10-18-37)27-28-48(38-19-11-4-12-20-38)44(50)36-22-24-42(40(46)32-36)52-30-26-34-15-7-2-8-16-34/h1-24,31-32H,25-30H2.
What are the key properties of 3-bromo-N-[2-(N-[3-bromo-4-(2-phenylethoxy)benzoyl]anilino)ethyl]-N-phenyl-4-(2-phenylethoxy)benzamide?
3-bromo-N-[2-(N-[3-bromo-4-(2-phenylethoxy)benzoyl]anilino)ethyl]-N-phenyl-4-(2-phenylethoxy)benzamide has a molecular weight of 818.61 g/mol, XLogP of 10.45, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-(N-[3-bromo-4-(2-phenylethoxy)benzoyl]anilino)ethyl]-N-phenyl-4-(2-phenylethoxy)benzamide is sourced from PubChem (CID 17073276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).