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

C26H28BrClN2O3 — CID 66544895

IUPACN-[3-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]phenyl]-3-methylbutanamide
SMILESCOc1cc(CNc2cccc(NC(=O)CC(C)C)c2)c(Br)cc1OCc1ccc(Cl)cc1
InChIInChI=1S/C26H28BrClN2O3/c1-17(2)11-26(31)30-22-6-4-5-21(13-22)29-15-19-12-24(32-3)25(14-23(19)27)33-16-18-7-9-20(28)10-8-18/h4-10,12-14,17,29H,11,15-16H2,1-3H3,(H,30,31)
InChIKeyKANOOEJDEXXDFD-UHFFFAOYSA-N
MW531.88 g/mol
LogP7.29
Rot. Bonds10

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

N-[3-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]phenyl]-3-methylbutanamide (PubChem CID 66544895) has the molecular formula C26H28BrClN2O3 and a molecular weight of 531.88 g/mol. Its IUPAC name is N-[3-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]phenyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[3-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]phenyl]-3-methylbutanamide
PubChem CID66544895
Molecular FormulaC26H28BrClN2O3
Molecular Weight531.88 g/mol
Exact Mass530.10
IUPAC NameN-[3-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]phenyl]-3-methylbutanamide
SMILESCOc1cc(CNc2cccc(NC(=O)CC(C)C)c2)c(Br)cc1OCc1ccc(Cl)cc1
InChIInChI=1S/C26H28BrClN2O3/c1-17(2)11-26(31)30-22-6-4-5-21(13-22)29-15-19-12-24(32-3)25(14-23(19)27)33-16-18-7-9-20(28)10-8-18/h4-10,12-14,17,29H,11,15-16H2,1-3H3,(H,30,31)
InChIKeyKANOOEJDEXXDFD-UHFFFAOYSA-N
XLogP7.29
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.88
LogP ≤ 57.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[3-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]phenyl]-3-methylbutanamide with MolForge

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Related Compounds

N-[3-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]phenyl]-3-methylbutanamide
CID 66541412
N-[3-[(2-bromo-5-methoxy-4-propoxyphenyl)methylamino]phenyl]-3-methylbutanamide
CID 66542879
N-[3-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]phenyl]-3-methylbutanamide
CID 66542672
N-[3-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylamino]phenyl]-3-methylbutanamide
CID 66542391
N-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-4-chloroaniline
CID 66544478
5-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]-2-chlorobenzoic acid
CID 66544697
N-[3-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylamino]phenyl]-3-methylbutanamide
CID 66544402
N-[4-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]phenyl]acetamide
CID 66542049
N-[4-[[2-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]phenyl]-2-methylpropanamide
CID 66544865
N-[3-[[2-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]phenyl]-3-methylbutanamide
CID 66540749
N-[4-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]phenyl]-2-methylpropanamide
CID 66543005
4-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-2-chlorobenzoic acid
CID 66544482

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]phenyl]-3-methylbutanamide?
The IUPAC name of N-[3-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]phenyl]-3-methylbutanamide (CID 66544895) is N-[3-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]phenyl]-3-methylbutanamide.
What is the SMILES notation for N-[3-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]phenyl]-3-methylbutanamide?
The canonical SMILES for N-[3-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]phenyl]-3-methylbutanamide is COc1cc(CNc2cccc(NC(=O)CC(C)C)c2)c(Br)cc1OCc1ccc(Cl)cc1.
What is the InChIKey of N-[3-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]phenyl]-3-methylbutanamide?
The InChIKey is KANOOEJDEXXDFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28BrClN2O3/c1-17(2)11-26(31)30-22-6-4-5-21(13-22)29-15-19-12-24(32-3)25(14-23(19)27)33-16-18-7-9-20(28)10-8-18/h4-10,12-14,17,29H,11,15-16H2,1-3H3,(H,30,31).
What are the key properties of N-[3-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]phenyl]-3-methylbutanamide?
N-[3-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]phenyl]-3-methylbutanamide has a molecular weight of 531.88 g/mol, XLogP of 7.29, 10 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-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]phenyl]-3-methylbutanamide is sourced from PubChem (CID 66544895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).