4-amino-N-[[3-[(2-bromo-4-chlorophenyl)methoxy]-5-prop-2-enoxyphenyl]methyl]butanamide

C21H24BrClN2O3 — CID 145271683

IUPAC4-amino-N-[[3-[(2-bromo-4-chlorophenyl)methoxy]-5-prop-2-enoxyphenyl]methyl]butanamide
SMILESC=CCOc1cc(CNC(=O)CCCN)cc(OCc2ccc(Cl)cc2Br)c1
InChIInChI=1S/C21H24BrClN2O3/c1-2-8-27-18-9-15(13-25-21(26)4-3-7-24)10-19(12-18)28-14-16-5-6-17(23)11-20(16)22/h2,5-6,9-12H,1,3-4,7-8,13-14,24H2,(H,25,26)
InChIKeyNYOAWTBNJPTYGD-UHFFFAOYSA-N
MW467.79 g/mol
LogP4.60
Rot. Bonds11

About 4-amino-N-[[3-[(2-bromo-4-chlorophenyl)methoxy]-5-prop-2-enoxyphenyl]methyl]butanamide

4-amino-N-[[3-[(2-bromo-4-chlorophenyl)methoxy]-5-prop-2-enoxyphenyl]methyl]butanamide (PubChem CID 145271683) has the molecular formula C21H24BrClN2O3 and a molecular weight of 467.79 g/mol. Its IUPAC name is 4-amino-N-[[3-[(2-bromo-4-chlorophenyl)methoxy]-5-prop-2-enoxyphenyl]methyl]butanamide.

Molecular Properties

Compound Name4-amino-N-[[3-[(2-bromo-4-chlorophenyl)methoxy]-5-prop-2-enoxyphenyl]methyl]butanamide
PubChem CID145271683
Molecular FormulaC21H24BrClN2O3
Molecular Weight467.79 g/mol
Exact Mass466.07
IUPAC Name4-amino-N-[[3-[(2-bromo-4-chlorophenyl)methoxy]-5-prop-2-enoxyphenyl]methyl]butanamide
SMILESC=CCOc1cc(CNC(=O)CCCN)cc(OCc2ccc(Cl)cc2Br)c1
InChIInChI=1S/C21H24BrClN2O3/c1-2-8-27-18-9-15(13-25-21(26)4-3-7-24)10-19(12-18)28-14-16-5-6-17(23)11-20(16)22/h2,5-6,9-12H,1,3-4,7-8,13-14,24H2,(H,25,26)
InChIKeyNYOAWTBNJPTYGD-UHFFFAOYSA-N
XLogP4.60
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.79
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-amino-N-[[3-[(2-bromo-4-chlorophenyl)methoxy]-5-prop-2-enoxyphenyl]methyl]butanamide with MolForge

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Related Compounds

2-(azetidin-3-ylmethylamino)-N-[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]-5-prop-2-enoxyphenyl]methyl]acetamide
CID 135174197
[3-[(azetidin-3-ylmethylamino)methyl]-5-[(2-bromo-4-chlorophenyl)methoxy]phenyl]methyl-(carboxymethyl)-dimethylazanium
CID 135164753
7-amino-N-[(4-chloro-2-methoxyphenyl)methyl]heptanamide
CID 119779149
4-amino-N-[(3-chloro-4-fluorophenyl)methyl]butanamide
CID 62538443
[3-[(2-bromo-4-chlorophenyl)methoxy]-5-(hydroxymethyl)phenyl] ethanesulfonate
CID 129188308
7-amino-N-[(4-chlorophenyl)methyl]heptanamide
CID 28738770
4-amino-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]butanamide
CID 119316746
4-amino-N-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]butanamide
CID 119320083
1-(azetidin-3-yl)-N-[[3-[(2-bromo-4-chlorophenyl)methoxy]-5-(trifluoromethyl)phenyl]methyl]methanamine
CID 135164671
4-amino-N-[[2-[(2-chlorophenoxy)methyl]phenyl]methyl]butanamide
CID 119333075
N-[(2,4-dichlorophenyl)methyl]-3-(3,5-dimethoxyphenyl)propanamide
CID 9082319
4-amino-N-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]butanamide
CID 119283185

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[[3-[(2-bromo-4-chlorophenyl)methoxy]-5-prop-2-enoxyphenyl]methyl]butanamide?
The IUPAC name of 4-amino-N-[[3-[(2-bromo-4-chlorophenyl)methoxy]-5-prop-2-enoxyphenyl]methyl]butanamide (CID 145271683) is 4-amino-N-[[3-[(2-bromo-4-chlorophenyl)methoxy]-5-prop-2-enoxyphenyl]methyl]butanamide.
What is the SMILES notation for 4-amino-N-[[3-[(2-bromo-4-chlorophenyl)methoxy]-5-prop-2-enoxyphenyl]methyl]butanamide?
The canonical SMILES for 4-amino-N-[[3-[(2-bromo-4-chlorophenyl)methoxy]-5-prop-2-enoxyphenyl]methyl]butanamide is C=CCOc1cc(CNC(=O)CCCN)cc(OCc2ccc(Cl)cc2Br)c1.
What is the InChIKey of 4-amino-N-[[3-[(2-bromo-4-chlorophenyl)methoxy]-5-prop-2-enoxyphenyl]methyl]butanamide?
The InChIKey is NYOAWTBNJPTYGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrClN2O3/c1-2-8-27-18-9-15(13-25-21(26)4-3-7-24)10-19(12-18)28-14-16-5-6-17(23)11-20(16)22/h2,5-6,9-12H,1,3-4,7-8,13-14,24H2,(H,25,26).
What are the key properties of 4-amino-N-[[3-[(2-bromo-4-chlorophenyl)methoxy]-5-prop-2-enoxyphenyl]methyl]butanamide?
4-amino-N-[[3-[(2-bromo-4-chlorophenyl)methoxy]-5-prop-2-enoxyphenyl]methyl]butanamide has a molecular weight of 467.79 g/mol, XLogP of 4.60, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[[3-[(2-bromo-4-chlorophenyl)methoxy]-5-prop-2-enoxyphenyl]methyl]butanamide is sourced from PubChem (CID 145271683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).