3-bromo-N-[2-(N-(3-bromo-4-tert-butylbenzoyl)anilino)ethyl]-4-tert-butyl-N-phenylbenzamide

C36H38Br2N2O2 — CID 3893381

IUPAC3-bromo-N-[2-(N-(3-bromo-4-tert-butylbenzoyl)anilino)ethyl]-4-tert-butyl-N-phenylbenzamide
SMILESCC(C)(C)c1ccc(C(=O)N(CCN(C(=O)c2ccc(C(C)(C)C)c(Br)c2)c2ccccc2)c2ccccc2)cc1Br
InChIInChI=1S/C36H38Br2N2O2/c1-35(2,3)29-19-17-25(23-31(29)37)33(41)39(27-13-9-7-10-14-27)21-22-40(28-15-11-8-12-16-28)34(42)26-18-20-30(32(38)24-26)36(4,5)6/h7-20,23-24H,21-22H2,1-6H3
InChIKeyZLAAWKOZURTCSX-UHFFFAOYSA-N
MW690.52 g/mol
LogP9.80
Rot. Bonds7

About 3-bromo-N-[2-(N-(3-bromo-4-tert-butylbenzoyl)anilino)ethyl]-4-tert-butyl-N-phenylbenzamide

3-bromo-N-[2-(N-(3-bromo-4-tert-butylbenzoyl)anilino)ethyl]-4-tert-butyl-N-phenylbenzamide (PubChem CID 3893381) has the molecular formula C36H38Br2N2O2 and a molecular weight of 690.52 g/mol. Its IUPAC name is 3-bromo-N-[2-(N-(3-bromo-4-tert-butylbenzoyl)anilino)ethyl]-4-tert-butyl-N-phenylbenzamide.

Molecular Properties

Compound Name3-bromo-N-[2-(N-(3-bromo-4-tert-butylbenzoyl)anilino)ethyl]-4-tert-butyl-N-phenylbenzamide
PubChem CID3893381
Molecular FormulaC36H38Br2N2O2
Molecular Weight690.52 g/mol
Exact Mass688.13
IUPAC Name3-bromo-N-[2-(N-(3-bromo-4-tert-butylbenzoyl)anilino)ethyl]-4-tert-butyl-N-phenylbenzamide
SMILESCC(C)(C)c1ccc(C(=O)N(CCN(C(=O)c2ccc(C(C)(C)C)c(Br)c2)c2ccccc2)c2ccccc2)cc1Br
InChIInChI=1S/C36H38Br2N2O2/c1-35(2,3)29-19-17-25(23-31(29)37)33(41)39(27-13-9-7-10-14-27)21-22-40(28-15-11-8-12-16-28)34(42)26-18-20-30(32(38)24-26)36(4,5)6/h7-20,23-24H,21-22H2,1-6H3
InChIKeyZLAAWKOZURTCSX-UHFFFAOYSA-N
XLogP9.80
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.52
LogP ≤ 59.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-N-[2-(N-(3-bromo-4-methylbenzoyl)anilino)ethyl]-4-methyl-N-phenylbenzamide
CID 4511439
3-bromo-N-[2-(N-[3-bromo-4-(2-methylpropoxy)benzoyl]anilino)ethyl]-4-(2-methylpropoxy)-N-phenylbenzamide
CID 17352584
3-bromo-N-[2-(N-[3-bromo-4-(2-phenylethoxy)benzoyl]anilino)ethyl]-N-phenyl-4-(2-phenylethoxy)benzamide
CID 17073276
3-bromo-N-ethyl-N-phenyl-4-propan-2-yloxybenzamide
CID 17355153
3-amino-4-bromo-N-ethyl-N-phenylbenzamide
CID 61090191
2-(N-(3-bromo-4-fluorobenzoyl)anilino)acetic acid
CID 103841255
3-bromo-N-butyl-N-phenylbenzamide
CID 17256559
4-bromo-N-butyl-N-phenylbenzamide
CID 3934058
3-bromo-4-tert-butyl-N-heptylbenzamide
CID 3399174
(4-phenylphenyl) 3-bromo-4-tert-butylbenzoate
CID 5118158
2-(4-bromo-2-tert-butylphenoxy)-N-[2-(N-[2-(4-bromo-2-tert-butylphenoxy)acetyl]anilino)ethyl]-N-phenylacetamide
CID 17052221
3-bromo-N-[2-(N-[3-bromo-4-(oxolan-2-ylmethoxy)benzoyl]anilino)ethyl]-4-(oxolan-2-ylmethoxy)-N-phenylbenzamide
CID 17131855

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-(N-(3-bromo-4-tert-butylbenzoyl)anilino)ethyl]-4-tert-butyl-N-phenylbenzamide?
The IUPAC name of 3-bromo-N-[2-(N-(3-bromo-4-tert-butylbenzoyl)anilino)ethyl]-4-tert-butyl-N-phenylbenzamide (CID 3893381) is 3-bromo-N-[2-(N-(3-bromo-4-tert-butylbenzoyl)anilino)ethyl]-4-tert-butyl-N-phenylbenzamide.
What is the SMILES notation for 3-bromo-N-[2-(N-(3-bromo-4-tert-butylbenzoyl)anilino)ethyl]-4-tert-butyl-N-phenylbenzamide?
The canonical SMILES for 3-bromo-N-[2-(N-(3-bromo-4-tert-butylbenzoyl)anilino)ethyl]-4-tert-butyl-N-phenylbenzamide is CC(C)(C)c1ccc(C(=O)N(CCN(C(=O)c2ccc(C(C)(C)C)c(Br)c2)c2ccccc2)c2ccccc2)cc1Br.
What is the InChIKey of 3-bromo-N-[2-(N-(3-bromo-4-tert-butylbenzoyl)anilino)ethyl]-4-tert-butyl-N-phenylbenzamide?
The InChIKey is ZLAAWKOZURTCSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38Br2N2O2/c1-35(2,3)29-19-17-25(23-31(29)37)33(41)39(27-13-9-7-10-14-27)21-22-40(28-15-11-8-12-16-28)34(42)26-18-20-30(32(38)24-26)36(4,5)6/h7-20,23-24H,21-22H2,1-6H3.
What are the key properties of 3-bromo-N-[2-(N-(3-bromo-4-tert-butylbenzoyl)anilino)ethyl]-4-tert-butyl-N-phenylbenzamide?
3-bromo-N-[2-(N-(3-bromo-4-tert-butylbenzoyl)anilino)ethyl]-4-tert-butyl-N-phenylbenzamide has a molecular weight of 690.52 g/mol, XLogP of 9.80, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-(N-(3-bromo-4-tert-butylbenzoyl)anilino)ethyl]-4-tert-butyl-N-phenylbenzamide is sourced from PubChem (CID 3893381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).