3-chloro-4-[(E)-1-[6-(methylideneamino)-8-(3-morpholin-4-ylpropoxy)-2,3-dihydro-1,4-benzodioxin-5-yl]prop-1-enoxy]aniline

C25H30ClN3O5 — CID 166930794

IUPAC3-chloro-4-[(E)-1-[6-(methylideneamino)-8-(3-morpholin-4-ylpropoxy)-2,3-dihydro-1,4-benzodioxin-5-yl]prop-1-enoxy]aniline
SMILESC=Nc1cc(OCCCN2CCOCC2)c2c(c1/C(=C\C)Oc1ccc(N)cc1Cl)OCCO2
InChIInChI=1S/C25H30ClN3O5/c1-3-20(34-21-6-5-17(27)15-18(21)26)23-19(28-2)16-22(24-25(23)33-14-13-32-24)31-10-4-7-29-8-11-30-12-9-29/h3,5-6,15-16H,2,4,7-14,27H2,1H3/b20-3+
InChIKeyYZWDSZNHFUNHGJ-BIMFAAKUSA-N
MW487.98 g/mol
LogP4.57
Rot. Bonds9

About 3-chloro-4-[(E)-1-[6-(methylideneamino)-8-(3-morpholin-4-ylpropoxy)-2,3-dihydro-1,4-benzodioxin-5-yl]prop-1-enoxy]aniline

3-chloro-4-[(E)-1-[6-(methylideneamino)-8-(3-morpholin-4-ylpropoxy)-2,3-dihydro-1,4-benzodioxin-5-yl]prop-1-enoxy]aniline (PubChem CID 166930794) has the molecular formula C25H30ClN3O5 and a molecular weight of 487.98 g/mol. Its IUPAC name is 3-chloro-4-[(E)-1-[6-(methylideneamino)-8-(3-morpholin-4-ylpropoxy)-2,3-dihydro-1,4-benzodioxin-5-yl]prop-1-enoxy]aniline.

Molecular Properties

Compound Name3-chloro-4-[(E)-1-[6-(methylideneamino)-8-(3-morpholin-4-ylpropoxy)-2,3-dihydro-1,4-benzodioxin-5-yl]prop-1-enoxy]aniline
PubChem CID166930794
Molecular FormulaC25H30ClN3O5
Molecular Weight487.98 g/mol
Exact Mass487.19
IUPAC Name3-chloro-4-[(E)-1-[6-(methylideneamino)-8-(3-morpholin-4-ylpropoxy)-2,3-dihydro-1,4-benzodioxin-5-yl]prop-1-enoxy]aniline
SMILESC=Nc1cc(OCCCN2CCOCC2)c2c(c1/C(=C\C)Oc1ccc(N)cc1Cl)OCCO2
InChIInChI=1S/C25H30ClN3O5/c1-3-20(34-21-6-5-17(27)15-18(21)26)23-19(28-2)16-22(24-25(23)33-14-13-32-24)31-10-4-7-29-8-11-30-12-9-29/h3,5-6,15-16H,2,4,7-14,27H2,1H3/b20-3+
InChIKeyYZWDSZNHFUNHGJ-BIMFAAKUSA-N
XLogP4.57
TPSA87.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.98
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-chloro-4-(3-morpholin-4-ylpropoxy)aniline
CID 123911683
3-methyl-4-(3-morpholin-4-ylpropoxy)aniline
CID 171834800
1-[5-methoxy-2-[(E)-1-[5-methoxy-2-(methylideneamino)-4-(5-morpholin-4-ylpentoxy)phenyl]prop-1-enoxy]phenyl]ethanone
CID 142864742
4-methoxy-2-(methylideneamino)-5-(3-morpholin-4-ylpropoxy)benzonitrile
CID 143013804
N-(3-chloro-4-fluorophenyl)-5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-amine
CID 127049195
4-[3-(2-methoxy-5-methylphenoxy)propyl]morpholine
CID 58597190
dipotassium;10-chloro-5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinoline;3-fluoro-4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]aniline;10-(2-fluoro-4-nitrophenoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-5-ol;10-(2-fluoro-4-nitrophenoxy)-5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinoline;10-(2-fluoro-4-nitrophenoxy)-5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinoline;hydride;oxido formate;dihydrobromide
CID 163810875
4-(2,4-dichlorophenoxy)-N-(2-morpholin-4-ylethyl)butanamide
CID 4156120
2-amino-N'-(3-chloro-4-fluorophenyl)-4-methoxy-5-(3-morpholin-4-ylpropoxy)benzenecarboximidamide
CID 46179602
1-[2-chloro-4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-3-cyclopropylpropan-2-one
CID 158558558
(2-amino-4,5-difluorophenyl)-(2-chlorophenyl)methanone;[2-amino-5-fluoro-4-(3-morpholin-4-ylpropoxy)phenyl]-(2-chlorophenyl)methanone
CID 157172448
4-[3-(2-chloro-6-methoxyquinolin-7-yl)oxypropyl]morpholine
CID 141264542

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(E)-1-[6-(methylideneamino)-8-(3-morpholin-4-ylpropoxy)-2,3-dihydro-1,4-benzodioxin-5-yl]prop-1-enoxy]aniline?
The IUPAC name of 3-chloro-4-[(E)-1-[6-(methylideneamino)-8-(3-morpholin-4-ylpropoxy)-2,3-dihydro-1,4-benzodioxin-5-yl]prop-1-enoxy]aniline (CID 166930794) is 3-chloro-4-[(E)-1-[6-(methylideneamino)-8-(3-morpholin-4-ylpropoxy)-2,3-dihydro-1,4-benzodioxin-5-yl]prop-1-enoxy]aniline.
What is the SMILES notation for 3-chloro-4-[(E)-1-[6-(methylideneamino)-8-(3-morpholin-4-ylpropoxy)-2,3-dihydro-1,4-benzodioxin-5-yl]prop-1-enoxy]aniline?
The canonical SMILES for 3-chloro-4-[(E)-1-[6-(methylideneamino)-8-(3-morpholin-4-ylpropoxy)-2,3-dihydro-1,4-benzodioxin-5-yl]prop-1-enoxy]aniline is C=Nc1cc(OCCCN2CCOCC2)c2c(c1/C(=C\C)Oc1ccc(N)cc1Cl)OCCO2.
What is the InChIKey of 3-chloro-4-[(E)-1-[6-(methylideneamino)-8-(3-morpholin-4-ylpropoxy)-2,3-dihydro-1,4-benzodioxin-5-yl]prop-1-enoxy]aniline?
The InChIKey is YZWDSZNHFUNHGJ-BIMFAAKUSA-N. The full InChI is InChI=1S/C25H30ClN3O5/c1-3-20(34-21-6-5-17(27)15-18(21)26)23-19(28-2)16-22(24-25(23)33-14-13-32-24)31-10-4-7-29-8-11-30-12-9-29/h3,5-6,15-16H,2,4,7-14,27H2,1H3/b20-3+.
What are the key properties of 3-chloro-4-[(E)-1-[6-(methylideneamino)-8-(3-morpholin-4-ylpropoxy)-2,3-dihydro-1,4-benzodioxin-5-yl]prop-1-enoxy]aniline?
3-chloro-4-[(E)-1-[6-(methylideneamino)-8-(3-morpholin-4-ylpropoxy)-2,3-dihydro-1,4-benzodioxin-5-yl]prop-1-enoxy]aniline has a molecular weight of 487.98 g/mol, XLogP of 4.57, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(E)-1-[6-(methylideneamino)-8-(3-morpholin-4-ylpropoxy)-2,3-dihydro-1,4-benzodioxin-5-yl]prop-1-enoxy]aniline is sourced from PubChem (CID 166930794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).