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

C22H27BrN2O3 — CID 4109209

IUPACN-[4-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylamino]phenyl]butanamide
SMILESC=CCOc1c(Br)cc(CNc2ccc(NC(=O)CCC)cc2)cc1OCC
InChIInChI=1S/C22H27BrN2O3/c1-4-7-21(26)25-18-10-8-17(9-11-18)24-15-16-13-19(23)22(28-12-5-2)20(14-16)27-6-3/h5,8-11,13-14,24H,2,4,6-7,12,15H2,1,3H3,(H,25,26)
InChIKeyYIYWVUOIZVUKHF-UHFFFAOYSA-N
MW447.37 g/mol
LogP5.76
Rot. Bonds11

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

N-[4-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylamino]phenyl]butanamide (PubChem CID 4109209) 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]butanamide.

Molecular Properties

Compound NameN-[4-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylamino]phenyl]butanamide
PubChem CID4109209
Molecular FormulaC22H27BrN2O3
Molecular Weight447.37 g/mol
Exact Mass446.12
IUPAC NameN-[4-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylamino]phenyl]butanamide
SMILESC=CCOc1c(Br)cc(CNc2ccc(NC(=O)CCC)cc2)cc1OCC
InChIInChI=1S/C22H27BrN2O3/c1-4-7-21(26)25-18-10-8-17(9-11-18)24-15-16-13-19(23)22(28-12-5-2)20(14-16)27-6-3/h5,8-11,13-14,24H,2,4,6-7,12,15H2,1,3H3,(H,25,26)
InChIKeyYIYWVUOIZVUKHF-UHFFFAOYSA-N
XLogP5.76
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.37
LogP ≤ 55.76
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]butanamide?
The IUPAC name of N-[4-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylamino]phenyl]butanamide (CID 4109209) is N-[4-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylamino]phenyl]butanamide.
What is the SMILES notation for N-[4-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylamino]phenyl]butanamide?
The canonical SMILES for N-[4-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylamino]phenyl]butanamide is C=CCOc1c(Br)cc(CNc2ccc(NC(=O)CCC)cc2)cc1OCC.
What is the InChIKey of N-[4-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylamino]phenyl]butanamide?
The InChIKey is YIYWVUOIZVUKHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrN2O3/c1-4-7-21(26)25-18-10-8-17(9-11-18)24-15-16-13-19(23)22(28-12-5-2)20(14-16)27-6-3/h5,8-11,13-14,24H,2,4,6-7,12,15H2,1,3H3,(H,25,26).
What are the key properties of N-[4-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylamino]phenyl]butanamide?
N-[4-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylamino]phenyl]butanamide has a molecular weight of 447.37 g/mol, XLogP of 5.76, 11 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]butanamide is sourced from PubChem (CID 4109209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).