N-[7-[4-(3,3-dibromoprop-2-enoxy)-2,6-dimethoxyphenoxy]heptoxy]propan-2-imine

C21H31Br2NO5 — CID 22964038

IUPACN-[7-[4-(3,3-dibromoprop-2-enoxy)-2,6-dimethoxyphenoxy]heptoxy]propan-2-imine
SMILESCOc1cc(OCC=C(Br)Br)cc(OC)c1OCCCCCCCON=C(C)C
InChIInChI=1S/C21H31Br2NO5/c1-16(2)24-29-12-9-7-5-6-8-11-28-21-18(25-3)14-17(15-19(21)26-4)27-13-10-20(22)23/h10,14-15H,5-9,11-13H2,1-4H3
InChIKeyRZRLEVMWZYWUBS-UHFFFAOYSA-N
MW537.29 g/mol
LogP6.46
Rot. Bonds15

About N-[7-[4-(3,3-dibromoprop-2-enoxy)-2,6-dimethoxyphenoxy]heptoxy]propan-2-imine

N-[7-[4-(3,3-dibromoprop-2-enoxy)-2,6-dimethoxyphenoxy]heptoxy]propan-2-imine (PubChem CID 22964038) has the molecular formula C21H31Br2NO5 and a molecular weight of 537.29 g/mol. Its IUPAC name is N-[7-[4-(3,3-dibromoprop-2-enoxy)-2,6-dimethoxyphenoxy]heptoxy]propan-2-imine.

Molecular Properties

Compound NameN-[7-[4-(3,3-dibromoprop-2-enoxy)-2,6-dimethoxyphenoxy]heptoxy]propan-2-imine
PubChem CID22964038
Molecular FormulaC21H31Br2NO5
Molecular Weight537.29 g/mol
Exact Mass535.06
IUPAC NameN-[7-[4-(3,3-dibromoprop-2-enoxy)-2,6-dimethoxyphenoxy]heptoxy]propan-2-imine
SMILESCOc1cc(OCC=C(Br)Br)cc(OC)c1OCCCCCCCON=C(C)C
InChIInChI=1S/C21H31Br2NO5/c1-16(2)24-29-12-9-7-5-6-8-11-28-21-18(25-3)14-17(15-19(21)26-4)27-13-10-20(22)23/h10,14-15H,5-9,11-13H2,1-4H3
InChIKeyRZRLEVMWZYWUBS-UHFFFAOYSA-N
XLogP6.46
TPSA58.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.29
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[7-[4-(3,3-dibromoprop-2-enoxy)-2,6-dimethoxyphenoxy]heptoxy]propan-2-imine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-[2,6-dibromo-4-(3,3-dibromoprop-2-enoxy)phenoxy]propoxy]propan-2-imine
CID 22963493
N-[6-[2-bromo-4-(3,3-dibromoprop-2-enoxy)-6-fluorophenoxy]hexoxy]propan-2-imine
CID 22963879
N-[7-[2-chloro-4-(3,3-dibromoprop-2-enoxy)-6-fluorophenoxy]heptoxy]propan-2-imine
CID 22964013
N-[4-[4-(3,3-dibromoprop-2-enoxy)-2-fluoro-6-methylphenoxy]butoxy]propan-2-imine
CID 22963690
N-[2-[3-[2,6-dibromo-4-(3,3-dibromoprop-2-enoxy)phenoxy]propoxy]ethoxy]propan-2-imine
CID 22963380
N-[5-[4-(3,3-dibromoprop-2-enoxy)-2-ethyl-6-propan-2-ylphenoxy]pentoxy]propan-2-imine
CID 22963816
N-[2-[4-(3,3-dibromoprop-2-enoxy)-2,6-difluorophenoxy]ethoxy]propan-2-imine
CID 22963408
N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]propan-2-imine
CID 18429919
N-[4-[2-bromo-4-[(E)-3-bromo-3-fluoroprop-2-enoxy]-6-chlorophenoxy]butoxy]propan-2-imine
CID 22963636
N-[5-[4-[(E)-3-bromo-3-chloroprop-2-enoxy]-2-chloro-6-fluorophenoxy]pentoxy]propan-2-imine
CID 22963850
N-[5-[2,6-dichloro-4-[(E)-3-chloro-3-fluoroprop-2-enoxy]phenoxy]pentoxy]propan-2-imine
CID 23379674
N-[4-[2-bromo-6-chloro-4-(3,3-difluoroprop-2-enoxy)phenoxy]butoxy]propan-2-imine
CID 22963639

Frequently Asked Questions

What is the IUPAC name of N-[7-[4-(3,3-dibromoprop-2-enoxy)-2,6-dimethoxyphenoxy]heptoxy]propan-2-imine?
The IUPAC name of N-[7-[4-(3,3-dibromoprop-2-enoxy)-2,6-dimethoxyphenoxy]heptoxy]propan-2-imine (CID 22964038) is N-[7-[4-(3,3-dibromoprop-2-enoxy)-2,6-dimethoxyphenoxy]heptoxy]propan-2-imine.
What is the SMILES notation for N-[7-[4-(3,3-dibromoprop-2-enoxy)-2,6-dimethoxyphenoxy]heptoxy]propan-2-imine?
The canonical SMILES for N-[7-[4-(3,3-dibromoprop-2-enoxy)-2,6-dimethoxyphenoxy]heptoxy]propan-2-imine is COc1cc(OCC=C(Br)Br)cc(OC)c1OCCCCCCCON=C(C)C.
What is the InChIKey of N-[7-[4-(3,3-dibromoprop-2-enoxy)-2,6-dimethoxyphenoxy]heptoxy]propan-2-imine?
The InChIKey is RZRLEVMWZYWUBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31Br2NO5/c1-16(2)24-29-12-9-7-5-6-8-11-28-21-18(25-3)14-17(15-19(21)26-4)27-13-10-20(22)23/h10,14-15H,5-9,11-13H2,1-4H3.
What are the key properties of N-[7-[4-(3,3-dibromoprop-2-enoxy)-2,6-dimethoxyphenoxy]heptoxy]propan-2-imine?
N-[7-[4-(3,3-dibromoprop-2-enoxy)-2,6-dimethoxyphenoxy]heptoxy]propan-2-imine has a molecular weight of 537.29 g/mol, XLogP of 6.46, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[4-(3,3-dibromoprop-2-enoxy)-2,6-dimethoxyphenoxy]heptoxy]propan-2-imine is sourced from PubChem (CID 22964038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).