N-[4-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylamino]phenyl]-2-methylpropanamide

C22H29BrN2O3 — CID 66544844

IUPACN-[4-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylamino]phenyl]-2-methylpropanamide
SMILESCCOc1cc(CNc2ccc(NC(=O)C(C)C)cc2)c(Br)cc1OC(C)C
InChIInChI=1S/C22H29BrN2O3/c1-6-27-20-11-16(19(23)12-21(20)28-15(4)5)13-24-17-7-9-18(10-8-17)25-22(26)14(2)3/h7-12,14-15,24H,6,13H2,1-5H3,(H,25,26)
InChIKeyWUNIGXJVLFGTDX-UHFFFAOYSA-N
MW449.39 g/mol
LogP5.84
Rot. Bonds9

About N-[4-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylamino]phenyl]-2-methylpropanamide

N-[4-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylamino]phenyl]-2-methylpropanamide (PubChem CID 66544844) has the molecular formula C22H29BrN2O3 and a molecular weight of 449.39 g/mol. Its IUPAC name is N-[4-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylamino]phenyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[4-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylamino]phenyl]-2-methylpropanamide
PubChem CID66544844
Molecular FormulaC22H29BrN2O3
Molecular Weight449.39 g/mol
Exact Mass448.14
IUPAC NameN-[4-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylamino]phenyl]-2-methylpropanamide
SMILESCCOc1cc(CNc2ccc(NC(=O)C(C)C)cc2)c(Br)cc1OC(C)C
InChIInChI=1S/C22H29BrN2O3/c1-6-27-20-11-16(19(23)12-21(20)28-15(4)5)13-24-17-7-9-18(10-8-17)25-22(26)14(2)3/h7-12,14-15,24H,6,13H2,1-5H3,(H,25,26)
InChIKeyWUNIGXJVLFGTDX-UHFFFAOYSA-N
XLogP5.84
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.39
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-4-chloroaniline
CID 66544608
N-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methyl]ethanamine
CID 66525625
2-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylamino]propanoic acid
CID 66533872
1-(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)-N-methylmethanamine
CID 66533821
N-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 66544923
N-[4-[[2-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]phenyl]-2-methylpropanamide
CID 66544865
N-[4-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]phenyl]-2-methylpropanamide
CID 66543005
N-(4-acetamidophenyl)-2-(2-bromo-4,5-diethoxyphenyl)acetamide
CID 27648826
N-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-2-methylpropan-1-amine
CID 66533835
N-[4-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]phenyl]acetamide
CID 66542049
N-[4-[[2-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]phenyl]-2-methylpropanamide
CID 66540459
4-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylamino]phenol
CID 66541244

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylamino]phenyl]-2-methylpropanamide?
The IUPAC name of N-[4-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylamino]phenyl]-2-methylpropanamide (CID 66544844) is N-[4-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylamino]phenyl]-2-methylpropanamide.
What is the SMILES notation for N-[4-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylamino]phenyl]-2-methylpropanamide?
The canonical SMILES for N-[4-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylamino]phenyl]-2-methylpropanamide is CCOc1cc(CNc2ccc(NC(=O)C(C)C)cc2)c(Br)cc1OC(C)C.
What is the InChIKey of N-[4-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylamino]phenyl]-2-methylpropanamide?
The InChIKey is WUNIGXJVLFGTDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29BrN2O3/c1-6-27-20-11-16(19(23)12-21(20)28-15(4)5)13-24-17-7-9-18(10-8-17)25-22(26)14(2)3/h7-12,14-15,24H,6,13H2,1-5H3,(H,25,26).
What are the key properties of N-[4-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylamino]phenyl]-2-methylpropanamide?
N-[4-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylamino]phenyl]-2-methylpropanamide has a molecular weight of 449.39 g/mol, XLogP of 5.84, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylamino]phenyl]-2-methylpropanamide is sourced from PubChem (CID 66544844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).