N-[4-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylamino]phenyl]-2-methylpropanamide

C22H27BrN2O3 — CID 2214047

IUPACN-[4-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylamino]phenyl]-2-methylpropanamide
SMILESC=CCOc1c(Br)cc(CNc2ccc(NC(=O)C(C)C)cc2)cc1OCC
InChIInChI=1S/C22H27BrN2O3/c1-5-11-28-21-19(23)12-16(13-20(21)27-6-2)14-24-17-7-9-18(10-8-17)25-22(26)15(3)4/h5,7-10,12-13,15,24H,1,6,11,14H2,2-4H3,(H,25,26)
InChIKeyDWIADNCTRTYKSW-UHFFFAOYSA-N
MW447.37 g/mol
LogP5.62
Rot. Bonds10

About N-[4-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylamino]phenyl]-2-methylpropanamide

N-[4-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylamino]phenyl]-2-methylpropanamide (PubChem CID 2214047) has the molecular formula C22H27BrN2O3 and a molecular weight of 447.37 g/mol. Its IUPAC name is N-[4-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylamino]phenyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[4-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylamino]phenyl]-2-methylpropanamide
PubChem CID2214047
Molecular FormulaC22H27BrN2O3
Molecular Weight447.37 g/mol
Exact Mass446.12
IUPAC NameN-[4-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylamino]phenyl]-2-methylpropanamide
SMILESC=CCOc1c(Br)cc(CNc2ccc(NC(=O)C(C)C)cc2)cc1OCC
InChIInChI=1S/C22H27BrN2O3/c1-5-11-28-21-19(23)12-16(13-20(21)27-6-2)14-24-17-7-9-18(10-8-17)25-22(26)15(3)4/h5,7-10,12-13,15,24H,1,6,11,14H2,2-4H3,(H,25,26)
InChIKeyDWIADNCTRTYKSW-UHFFFAOYSA-N
XLogP5.62
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.37
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylamino]phenyl]-2-methylpropanamide?
The IUPAC name of N-[4-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylamino]phenyl]-2-methylpropanamide (CID 2214047) is N-[4-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylamino]phenyl]-2-methylpropanamide.
What is the SMILES notation for N-[4-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylamino]phenyl]-2-methylpropanamide?
The canonical SMILES for N-[4-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylamino]phenyl]-2-methylpropanamide is C=CCOc1c(Br)cc(CNc2ccc(NC(=O)C(C)C)cc2)cc1OCC.
What is the InChIKey of N-[4-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylamino]phenyl]-2-methylpropanamide?
The InChIKey is DWIADNCTRTYKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrN2O3/c1-5-11-28-21-19(23)12-16(13-20(21)27-6-2)14-24-17-7-9-18(10-8-17)25-22(26)15(3)4/h5,7-10,12-13,15,24H,1,6,11,14H2,2-4H3,(H,25,26).
What are the key properties of N-[4-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylamino]phenyl]-2-methylpropanamide?
N-[4-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylamino]phenyl]-2-methylpropanamide has a molecular weight of 447.37 g/mol, XLogP of 5.62, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylamino]phenyl]-2-methylpropanamide is sourced from PubChem (CID 2214047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).