N-[3-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylamino]phenyl]-3-methylbutanamide

C27H31BrN2O3 — CID 66544402

IUPACN-[3-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylamino]phenyl]-3-methylbutanamide
SMILESCOc1ccc(Br)c(CNc2cccc(NC(=O)CC(C)C)c2)c1OCc1cccc(C)c1
InChIInChI=1S/C27H31BrN2O3/c1-18(2)13-26(31)30-22-10-6-9-21(15-22)29-16-23-24(28)11-12-25(32-4)27(23)33-17-20-8-5-7-19(3)14-20/h5-12,14-15,18,29H,13,16-17H2,1-4H3,(H,30,31)
InChIKeyUFLKHZIBTBCOGH-UHFFFAOYSA-N
MW511.46 g/mol
LogP6.94
Rot. Bonds10

About N-[3-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylamino]phenyl]-3-methylbutanamide

N-[3-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylamino]phenyl]-3-methylbutanamide (PubChem CID 66544402) has the molecular formula C27H31BrN2O3 and a molecular weight of 511.46 g/mol. Its IUPAC name is N-[3-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylamino]phenyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[3-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylamino]phenyl]-3-methylbutanamide
PubChem CID66544402
Molecular FormulaC27H31BrN2O3
Molecular Weight511.46 g/mol
Exact Mass510.15
IUPAC NameN-[3-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylamino]phenyl]-3-methylbutanamide
SMILESCOc1ccc(Br)c(CNc2cccc(NC(=O)CC(C)C)c2)c1OCc1cccc(C)c1
InChIInChI=1S/C27H31BrN2O3/c1-18(2)13-26(31)30-22-10-6-9-21(15-22)29-16-23-24(28)11-12-25(32-4)27(23)33-17-20-8-5-7-19(3)14-20/h5-12,14-15,18,29H,13,16-17H2,1-4H3,(H,30,31)
InChIKeyUFLKHZIBTBCOGH-UHFFFAOYSA-N
XLogP6.94
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.46
LogP ≤ 56.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[3-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylamino]phenyl]-3-methylbutanamide with MolForge

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Related Compounds

N-[3-[[6-bromo-2-[2-(tert-butylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]phenyl]-3-methylbutanamide
CID 66544139
4-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylamino]-2-chlorobenzoic acid
CID 66543848
N-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methyl]-1-phenylethanamine
CID 66536162
N-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methyl]-2H-tetrazol-5-amine
CID 66544175
N-[3-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]phenyl]-3-methylbutanamide
CID 66544895
N-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methyl]-3-chloro-4-piperidin-1-ylaniline
CID 66544365
N-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methyl]-2,5-dichloroaniline
CID 66544069
5-[[6-bromo-2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-2-chlorobenzoic acid
CID 66543799
4-[[6-bromo-2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]benzoic acid
CID 66543621
N-[3-[(2-bromo-5-methoxy-4-propoxyphenyl)methylamino]phenyl]-3-methylbutanamide
CID 66542879
N-[3-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]phenyl]-3-methylbutanamide
CID 66541412
N-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine
CID 66536682

Frequently Asked Questions

What is the IUPAC name of N-[3-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylamino]phenyl]-3-methylbutanamide?
The IUPAC name of N-[3-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylamino]phenyl]-3-methylbutanamide (CID 66544402) is N-[3-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylamino]phenyl]-3-methylbutanamide.
What is the SMILES notation for N-[3-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylamino]phenyl]-3-methylbutanamide?
The canonical SMILES for N-[3-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylamino]phenyl]-3-methylbutanamide is COc1ccc(Br)c(CNc2cccc(NC(=O)CC(C)C)c2)c1OCc1cccc(C)c1.
What is the InChIKey of N-[3-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylamino]phenyl]-3-methylbutanamide?
The InChIKey is UFLKHZIBTBCOGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31BrN2O3/c1-18(2)13-26(31)30-22-10-6-9-21(15-22)29-16-23-24(28)11-12-25(32-4)27(23)33-17-20-8-5-7-19(3)14-20/h5-12,14-15,18,29H,13,16-17H2,1-4H3,(H,30,31).
What are the key properties of N-[3-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylamino]phenyl]-3-methylbutanamide?
N-[3-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylamino]phenyl]-3-methylbutanamide has a molecular weight of 511.46 g/mol, XLogP of 6.94, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylamino]phenyl]-3-methylbutanamide is sourced from PubChem (CID 66544402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).