3-bromo-N-[2-(N-[3-bromo-4-(2-methylpropoxy)benzoyl]anilino)ethyl]-4-(2-methylpropoxy)-N-phenylbenzamide

C36H38Br2N2O4 — CID 17352584

IUPAC3-bromo-N-[2-(N-[3-bromo-4-(2-methylpropoxy)benzoyl]anilino)ethyl]-4-(2-methylpropoxy)-N-phenylbenzamide
SMILESCC(C)COc1ccc(C(=O)N(CCN(C(=O)c2ccc(OCC(C)C)c(Br)c2)c2ccccc2)c2ccccc2)cc1Br
InChIInChI=1S/C36H38Br2N2O4/c1-25(2)23-43-33-17-15-27(21-31(33)37)35(41)39(29-11-7-5-8-12-29)19-20-40(30-13-9-6-10-14-30)36(42)28-16-18-34(32(38)22-28)44-24-26(3)4/h5-18,21-22,25-26H,19-20,23-24H2,1-4H3
InChIKeyWPDRFMJDWDTHEY-UHFFFAOYSA-N
MW722.52 g/mol
LogP9.27
Rot. Bonds13

About 3-bromo-N-[2-(N-[3-bromo-4-(2-methylpropoxy)benzoyl]anilino)ethyl]-4-(2-methylpropoxy)-N-phenylbenzamide

3-bromo-N-[2-(N-[3-bromo-4-(2-methylpropoxy)benzoyl]anilino)ethyl]-4-(2-methylpropoxy)-N-phenylbenzamide (PubChem CID 17352584) has the molecular formula C36H38Br2N2O4 and a molecular weight of 722.52 g/mol. Its IUPAC name is 3-bromo-N-[2-(N-[3-bromo-4-(2-methylpropoxy)benzoyl]anilino)ethyl]-4-(2-methylpropoxy)-N-phenylbenzamide.

Molecular Properties

Compound Name3-bromo-N-[2-(N-[3-bromo-4-(2-methylpropoxy)benzoyl]anilino)ethyl]-4-(2-methylpropoxy)-N-phenylbenzamide
PubChem CID17352584
Molecular FormulaC36H38Br2N2O4
Molecular Weight722.52 g/mol
Exact Mass720.12
IUPAC Name3-bromo-N-[2-(N-[3-bromo-4-(2-methylpropoxy)benzoyl]anilino)ethyl]-4-(2-methylpropoxy)-N-phenylbenzamide
SMILESCC(C)COc1ccc(C(=O)N(CCN(C(=O)c2ccc(OCC(C)C)c(Br)c2)c2ccccc2)c2ccccc2)cc1Br
InChIInChI=1S/C36H38Br2N2O4/c1-25(2)23-43-33-17-15-27(21-31(33)37)35(41)39(29-11-7-5-8-12-29)19-20-40(30-13-9-6-10-14-30)36(42)28-16-18-34(32(38)22-28)44-24-26(3)4/h5-18,21-22,25-26H,19-20,23-24H2,1-4H3
InChIKeyWPDRFMJDWDTHEY-UHFFFAOYSA-N
XLogP9.27
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.52
LogP ≤ 59.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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-bromo-N-[2-(N-(3-bromo-4-methylbenzoyl)anilino)ethyl]-4-methyl-N-phenylbenzamide
CID 4511439
3-bromo-N-[2-(N-[3-bromo-4-(oxolan-2-ylmethoxy)benzoyl]anilino)ethyl]-4-(oxolan-2-ylmethoxy)-N-phenylbenzamide
CID 17131855
3-bromo-4-(2-methylpropoxy)-N,N-bis(prop-2-enyl)benzamide
CID 17351650
3-bromo-N-ethyl-N-phenyl-4-(2-phenylethoxy)benzamide
CID 17072637
3-bromo-N-[2-(N-(3-bromo-4-tert-butylbenzoyl)anilino)ethyl]-4-tert-butyl-N-phenylbenzamide
CID 3893381
3-bromo-N-ethyl-4-(2-methylpropoxy)benzamide
CID 17351708
3-bromo-N-methyl-4-(2-methylpropoxy)benzamide
CID 17351710
3-bromo-N-[3-(dipropylcarbamoyl)phenyl]-4-(2-methylpropoxy)benzamide
CID 26162487
5-bromo-N-[3-[ethyl(phenyl)carbamoyl]phenyl]-2-(2-methylpropoxy)benzamide
CID 17222040
(4-bromophenyl) 3-bromo-4-(2-methylpropoxy)benzoate
CID 23012747

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-(N-[3-bromo-4-(2-methylpropoxy)benzoyl]anilino)ethyl]-4-(2-methylpropoxy)-N-phenylbenzamide?
The IUPAC name of 3-bromo-N-[2-(N-[3-bromo-4-(2-methylpropoxy)benzoyl]anilino)ethyl]-4-(2-methylpropoxy)-N-phenylbenzamide (CID 17352584) is 3-bromo-N-[2-(N-[3-bromo-4-(2-methylpropoxy)benzoyl]anilino)ethyl]-4-(2-methylpropoxy)-N-phenylbenzamide.
What is the SMILES notation for 3-bromo-N-[2-(N-[3-bromo-4-(2-methylpropoxy)benzoyl]anilino)ethyl]-4-(2-methylpropoxy)-N-phenylbenzamide?
The canonical SMILES for 3-bromo-N-[2-(N-[3-bromo-4-(2-methylpropoxy)benzoyl]anilino)ethyl]-4-(2-methylpropoxy)-N-phenylbenzamide is CC(C)COc1ccc(C(=O)N(CCN(C(=O)c2ccc(OCC(C)C)c(Br)c2)c2ccccc2)c2ccccc2)cc1Br.
What is the InChIKey of 3-bromo-N-[2-(N-[3-bromo-4-(2-methylpropoxy)benzoyl]anilino)ethyl]-4-(2-methylpropoxy)-N-phenylbenzamide?
The InChIKey is WPDRFMJDWDTHEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38Br2N2O4/c1-25(2)23-43-33-17-15-27(21-31(33)37)35(41)39(29-11-7-5-8-12-29)19-20-40(30-13-9-6-10-14-30)36(42)28-16-18-34(32(38)22-28)44-24-26(3)4/h5-18,21-22,25-26H,19-20,23-24H2,1-4H3.
What are the key properties of 3-bromo-N-[2-(N-[3-bromo-4-(2-methylpropoxy)benzoyl]anilino)ethyl]-4-(2-methylpropoxy)-N-phenylbenzamide?
3-bromo-N-[2-(N-[3-bromo-4-(2-methylpropoxy)benzoyl]anilino)ethyl]-4-(2-methylpropoxy)-N-phenylbenzamide has a molecular weight of 722.52 g/mol, XLogP of 9.27, 13 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-methylpropoxy)benzoyl]anilino)ethyl]-4-(2-methylpropoxy)-N-phenylbenzamide is sourced from PubChem (CID 17352584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).