N-[3-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]phenyl]-3-methylbutanamide

C27H30BrClN2O3 — CID 66541412

IUPACN-[3-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]phenyl]-3-methylbutanamide
SMILESCCOc1cc(CNc2cccc(NC(=O)CC(C)C)c2)c(Br)cc1OCc1cccc(Cl)c1
InChIInChI=1S/C27H30BrClN2O3/c1-4-33-25-13-20(24(28)15-26(25)34-17-19-7-5-8-21(29)12-19)16-30-22-9-6-10-23(14-22)31-27(32)11-18(2)3/h5-10,12-15,18,30H,4,11,16-17H2,1-3H3,(H,31,32)
InChIKeyXIEPFEKFXRNGRU-UHFFFAOYSA-N
MW545.91 g/mol
LogP7.68
Rot. Bonds11

About N-[3-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]phenyl]-3-methylbutanamide

N-[3-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]phenyl]-3-methylbutanamide (PubChem CID 66541412) has the molecular formula C27H30BrClN2O3 and a molecular weight of 545.91 g/mol. Its IUPAC name is N-[3-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]phenyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[3-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]phenyl]-3-methylbutanamide
PubChem CID66541412
Molecular FormulaC27H30BrClN2O3
Molecular Weight545.91 g/mol
Exact Mass544.11
IUPAC NameN-[3-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]phenyl]-3-methylbutanamide
SMILESCCOc1cc(CNc2cccc(NC(=O)CC(C)C)c2)c(Br)cc1OCc1cccc(Cl)c1
InChIInChI=1S/C27H30BrClN2O3/c1-4-33-25-13-20(24(28)15-26(25)34-17-19-7-5-8-21(29)12-19)16-30-22-9-6-10-23(14-22)31-27(32)11-18(2)3/h5-10,12-15,18,30H,4,11,16-17H2,1-3H3,(H,31,32)
InChIKeyXIEPFEKFXRNGRU-UHFFFAOYSA-N
XLogP7.68
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.91
LogP ≤ 57.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]phenyl]-3-methylbutanamide
CID 66544895
N-[3-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]phenyl]-3-methylbutanamide
CID 66542672
2-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]propanoic acid
CID 66533562
4-bromo-N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]aniline
CID 66541479
N-[3-[(2-bromo-5-methoxy-4-propoxyphenyl)methylamino]phenyl]-3-methylbutanamide
CID 66542879
N-[3-[[2-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]phenyl]-3-methylbutanamide
CID 66540749
N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-chloro-4-methoxyaniline
CID 66541237
N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 66541272
N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,4-dichloroaniline
CID 66543369
N-[4-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]phenyl]acetamide
CID 66542049
N-[3-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylamino]phenyl]-3-methylbutanamide
CID 66544402
2-(2-bromo-4,5-diethoxyphenyl)-N-(3-methylphenyl)acetamide
CID 9039211

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]phenyl]-3-methylbutanamide?
The IUPAC name of N-[3-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]phenyl]-3-methylbutanamide (CID 66541412) is N-[3-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]phenyl]-3-methylbutanamide.
What is the SMILES notation for N-[3-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]phenyl]-3-methylbutanamide?
The canonical SMILES for N-[3-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]phenyl]-3-methylbutanamide is CCOc1cc(CNc2cccc(NC(=O)CC(C)C)c2)c(Br)cc1OCc1cccc(Cl)c1.
What is the InChIKey of N-[3-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]phenyl]-3-methylbutanamide?
The InChIKey is XIEPFEKFXRNGRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30BrClN2O3/c1-4-33-25-13-20(24(28)15-26(25)34-17-19-7-5-8-21(29)12-19)16-30-22-9-6-10-23(14-22)31-27(32)11-18(2)3/h5-10,12-15,18,30H,4,11,16-17H2,1-3H3,(H,31,32).
What are the key properties of N-[3-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]phenyl]-3-methylbutanamide?
N-[3-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]phenyl]-3-methylbutanamide has a molecular weight of 545.91 g/mol, XLogP of 7.68, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]phenyl]-3-methylbutanamide is sourced from PubChem (CID 66541412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).