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

C22H29BrN2O3 — CID 66542879

IUPACN-[3-[(2-bromo-5-methoxy-4-propoxyphenyl)methylamino]phenyl]-3-methylbutanamide
SMILESCCCOc1cc(Br)c(CNc2cccc(NC(=O)CC(C)C)c2)cc1OC
InChIInChI=1S/C22H29BrN2O3/c1-5-9-28-21-13-19(23)16(11-20(21)27-4)14-24-17-7-6-8-18(12-17)25-22(26)10-15(2)3/h6-8,11-13,15,24H,5,9-10,14H2,1-4H3,(H,25,26)
InChIKeyUCUFMBUVNBJPCP-UHFFFAOYSA-N
MW449.39 g/mol
LogP5.84
Rot. Bonds10

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

N-[3-[(2-bromo-5-methoxy-4-propoxyphenyl)methylamino]phenyl]-3-methylbutanamide (PubChem CID 66542879) has the molecular formula C22H29BrN2O3 and a molecular weight of 449.39 g/mol. Its IUPAC name is N-[3-[(2-bromo-5-methoxy-4-propoxyphenyl)methylamino]phenyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[3-[(2-bromo-5-methoxy-4-propoxyphenyl)methylamino]phenyl]-3-methylbutanamide
PubChem CID66542879
Molecular FormulaC22H29BrN2O3
Molecular Weight449.39 g/mol
Exact Mass448.14
IUPAC NameN-[3-[(2-bromo-5-methoxy-4-propoxyphenyl)methylamino]phenyl]-3-methylbutanamide
SMILESCCCOc1cc(Br)c(CNc2cccc(NC(=O)CC(C)C)c2)cc1OC
InChIInChI=1S/C22H29BrN2O3/c1-5-9-28-21-13-19(23)16(11-20(21)27-4)14-24-17-7-6-8-18(12-17)25-22(26)10-15(2)3/h6-8,11-13,15,24H,5,9-10,14H2,1-4H3,(H,25,26)
InChIKeyUCUFMBUVNBJPCP-UHFFFAOYSA-N
XLogP5.84
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
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-[3-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]phenyl]-3-methylbutanamide
CID 66544895
N-[3-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]phenyl]-3-methylbutanamide
CID 66541412
N-[3-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylamino]phenyl]-3-methylbutanamide
CID 66542391
N-[3-[[6-bromo-2-[2-(tert-butylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]phenyl]-3-methylbutanamide
CID 66544139
N-[3-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]phenyl]-3-methylbutanamide
CID 66542672
N-[3-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylamino]phenyl]-3-methylbutanamide
CID 66544402
N-[3-[[2-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]phenyl]-3-methylbutanamide
CID 66540749
2-[4-(anilinomethyl)-5-bromo-2-methoxyphenoxy]-N-tert-butylacetamide
CID 66544717
2-[5-bromo-4-[(3,4-dimethylanilino)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66543096
2-(2-bromo-4,5-diethoxyphenyl)-N-(3-methylphenyl)acetamide
CID 9039211
4-[[(2-bromo-5-methoxy-4-propoxyphenyl)methylamino]methyl]benzoic acid
CID 66535633
N-[4-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]phenyl]-2-methylpropanamide
CID 66543005

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2-bromo-5-methoxy-4-propoxyphenyl)methylamino]phenyl]-3-methylbutanamide?
The IUPAC name of N-[3-[(2-bromo-5-methoxy-4-propoxyphenyl)methylamino]phenyl]-3-methylbutanamide (CID 66542879) is N-[3-[(2-bromo-5-methoxy-4-propoxyphenyl)methylamino]phenyl]-3-methylbutanamide.
What is the SMILES notation for N-[3-[(2-bromo-5-methoxy-4-propoxyphenyl)methylamino]phenyl]-3-methylbutanamide?
The canonical SMILES for N-[3-[(2-bromo-5-methoxy-4-propoxyphenyl)methylamino]phenyl]-3-methylbutanamide is CCCOc1cc(Br)c(CNc2cccc(NC(=O)CC(C)C)c2)cc1OC.
What is the InChIKey of N-[3-[(2-bromo-5-methoxy-4-propoxyphenyl)methylamino]phenyl]-3-methylbutanamide?
The InChIKey is UCUFMBUVNBJPCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29BrN2O3/c1-5-9-28-21-13-19(23)16(11-20(21)27-4)14-24-17-7-6-8-18(12-17)25-22(26)10-15(2)3/h6-8,11-13,15,24H,5,9-10,14H2,1-4H3,(H,25,26).
What are the key properties of N-[3-[(2-bromo-5-methoxy-4-propoxyphenyl)methylamino]phenyl]-3-methylbutanamide?
N-[3-[(2-bromo-5-methoxy-4-propoxyphenyl)methylamino]phenyl]-3-methylbutanamide has a molecular weight of 449.39 g/mol, XLogP of 5.84, 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-5-methoxy-4-propoxyphenyl)methylamino]phenyl]-3-methylbutanamide is sourced from PubChem (CID 66542879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).