N-(azetidin-3-ylmethyl)-N'-[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]-5-prop-2-enoxyphenyl]methyl]ethane-1,2-diamine

C24H29BrClN3O — CID 135174217

IUPACN-(azetidin-3-ylmethyl)-N'-[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]-5-prop-2-enoxyphenyl]methyl]ethane-1,2-diamine
SMILESC=CCOc1cc(/C=C/c2ccc(Cl)cc2Br)cc(CNCCNCC2CNC2)c1
InChIInChI=1S/C24H29BrClN3O/c1-2-9-30-23-11-18(3-4-21-5-6-22(26)13-24(21)25)10-19(12-23)14-27-7-8-28-15-20-16-29-17-20/h2-6,10-13,20,27-29H,1,7-9,14-17H2/b4-3+
InChIKeyGYLLHRGOYIXFPK-ONEGZZNKSA-N
MW490.87 g/mol
LogP4.74
Rot. Bonds12

About N-(azetidin-3-ylmethyl)-N'-[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]-5-prop-2-enoxyphenyl]methyl]ethane-1,2-diamine

N-(azetidin-3-ylmethyl)-N'-[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]-5-prop-2-enoxyphenyl]methyl]ethane-1,2-diamine (PubChem CID 135174217) has the molecular formula C24H29BrClN3O and a molecular weight of 490.87 g/mol. Its IUPAC name is N-(azetidin-3-ylmethyl)-N'-[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]-5-prop-2-enoxyphenyl]methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN-(azetidin-3-ylmethyl)-N'-[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]-5-prop-2-enoxyphenyl]methyl]ethane-1,2-diamine
PubChem CID135174217
Molecular FormulaC24H29BrClN3O
Molecular Weight490.87 g/mol
Exact Mass489.12
IUPAC NameN-(azetidin-3-ylmethyl)-N'-[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]-5-prop-2-enoxyphenyl]methyl]ethane-1,2-diamine
SMILESC=CCOc1cc(/C=C/c2ccc(Cl)cc2Br)cc(CNCCNCC2CNC2)c1
InChIInChI=1S/C24H29BrClN3O/c1-2-9-30-23-11-18(3-4-21-5-6-22(26)13-24(21)25)10-19(12-23)14-27-7-8-28-15-20-16-29-17-20/h2-6,10-13,20,27-29H,1,7-9,14-17H2/b4-3+
InChIKeyGYLLHRGOYIXFPK-ONEGZZNKSA-N
XLogP4.74
TPSA45.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.87
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(azetidin-3-ylmethyl)-N'-[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]-5-prop-2-enoxyphenyl]methyl]ethane-1,2-diamine?
The IUPAC name of N-(azetidin-3-ylmethyl)-N'-[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]-5-prop-2-enoxyphenyl]methyl]ethane-1,2-diamine (CID 135174217) is N-(azetidin-3-ylmethyl)-N'-[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]-5-prop-2-enoxyphenyl]methyl]ethane-1,2-diamine.
What is the SMILES notation for N-(azetidin-3-ylmethyl)-N'-[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]-5-prop-2-enoxyphenyl]methyl]ethane-1,2-diamine?
The canonical SMILES for N-(azetidin-3-ylmethyl)-N'-[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]-5-prop-2-enoxyphenyl]methyl]ethane-1,2-diamine is C=CCOc1cc(/C=C/c2ccc(Cl)cc2Br)cc(CNCCNCC2CNC2)c1.
What is the InChIKey of N-(azetidin-3-ylmethyl)-N'-[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]-5-prop-2-enoxyphenyl]methyl]ethane-1,2-diamine?
The InChIKey is GYLLHRGOYIXFPK-ONEGZZNKSA-N. The full InChI is InChI=1S/C24H29BrClN3O/c1-2-9-30-23-11-18(3-4-21-5-6-22(26)13-24(21)25)10-19(12-23)14-27-7-8-28-15-20-16-29-17-20/h2-6,10-13,20,27-29H,1,7-9,14-17H2/b4-3+.
What are the key properties of N-(azetidin-3-ylmethyl)-N'-[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]-5-prop-2-enoxyphenyl]methyl]ethane-1,2-diamine?
N-(azetidin-3-ylmethyl)-N'-[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]-5-prop-2-enoxyphenyl]methyl]ethane-1,2-diamine has a molecular weight of 490.87 g/mol, XLogP of 4.74, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(azetidin-3-ylmethyl)-N'-[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]-5-prop-2-enoxyphenyl]methyl]ethane-1,2-diamine is sourced from PubChem (CID 135174217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).