1-[5-methoxy-2-[(E)-1-[5-methoxy-2-(methylideneamino)-4-(5-morpholin-4-ylpentoxy)phenyl]prop-1-enoxy]phenyl]ethanone

C29H38N2O6 — CID 142864742

IUPAC1-[5-methoxy-2-[(E)-1-[5-methoxy-2-(methylideneamino)-4-(5-morpholin-4-ylpentoxy)phenyl]prop-1-enoxy]phenyl]ethanone
SMILESC=Nc1cc(OCCCCCN2CCOCC2)c(OC)cc1/C(=C\C)Oc1ccc(OC)cc1C(C)=O
InChIInChI=1S/C29H38N2O6/c1-6-26(37-27-11-10-22(33-4)18-23(27)21(2)32)24-19-28(34-5)29(20-25(24)30-3)36-15-9-7-8-12-31-13-16-35-17-14-31/h6,10-11,18-20H,3,7-9,12-17H2,1-2,4-5H3/b26-6+
InChIKeyISWWDVSBPHSGOH-GOTRBWPWSA-N
MW510.63 g/mol
LogP5.56
Rot. Bonds14

About 1-[5-methoxy-2-[(E)-1-[5-methoxy-2-(methylideneamino)-4-(5-morpholin-4-ylpentoxy)phenyl]prop-1-enoxy]phenyl]ethanone

1-[5-methoxy-2-[(E)-1-[5-methoxy-2-(methylideneamino)-4-(5-morpholin-4-ylpentoxy)phenyl]prop-1-enoxy]phenyl]ethanone (PubChem CID 142864742) has the molecular formula C29H38N2O6 and a molecular weight of 510.63 g/mol. Its IUPAC name is 1-[5-methoxy-2-[(E)-1-[5-methoxy-2-(methylideneamino)-4-(5-morpholin-4-ylpentoxy)phenyl]prop-1-enoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[5-methoxy-2-[(E)-1-[5-methoxy-2-(methylideneamino)-4-(5-morpholin-4-ylpentoxy)phenyl]prop-1-enoxy]phenyl]ethanone
PubChem CID142864742
Molecular FormulaC29H38N2O6
Molecular Weight510.63 g/mol
Exact Mass510.27
IUPAC Name1-[5-methoxy-2-[(E)-1-[5-methoxy-2-(methylideneamino)-4-(5-morpholin-4-ylpentoxy)phenyl]prop-1-enoxy]phenyl]ethanone
SMILESC=Nc1cc(OCCCCCN2CCOCC2)c(OC)cc1/C(=C\C)Oc1ccc(OC)cc1C(C)=O
InChIInChI=1S/C29H38N2O6/c1-6-26(37-27-11-10-22(33-4)18-23(27)21(2)32)24-19-28(34-5)29(20-25(24)30-3)36-15-9-7-8-12-31-13-16-35-17-14-31/h6,10-11,18-20H,3,7-9,12-17H2,1-2,4-5H3/b26-6+
InChIKeyISWWDVSBPHSGOH-GOTRBWPWSA-N
XLogP5.56
TPSA78.82 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.63
LogP ≤ 55.56
H-Bond Donors ≤ 50
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': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(dimethylaminomethylideneamino)-4-methoxy-5-(3-morpholin-4-ylpropoxy)benzoate
CID 101199441
4-methoxy-2-(methylideneamino)-5-(3-morpholin-4-ylpropoxy)benzonitrile
CID 143013804
methyl 4-methoxy-3-(3-morpholin-4-ylpropoxy)benzoate
CID 22466648
2,5-dimethoxy-N-(2-morpholin-4-ylethyl)benzamide
CID 51072890
(1E,4E)-1,5-bis[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]penta-1,4-dien-3-one
CID 127035896
N-[4,5-dimethoxy-2-(5-morpholin-4-ylpentanoyl)phenyl]-4-methoxybenzamide
CID 146931849
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
N'-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-N-(3-morpholin-4-ylpropyl)oxamide
CID 126261566
2-amino-4-methoxy-N-(3-morpholin-4-ylpropyl)benzamide
CID 80503310
potassium trifluoro-[5-methoxy-2-(2-morpholin-4-ylethoxy)phenyl]boranuide
CID 113443476
4-[3-(2-methoxy-5-methylphenoxy)propyl]morpholine
CID 58597190
4-butoxy-3-methoxy-N-(2-morpholin-4-ylethyl)benzamide
CID 51159452

Frequently Asked Questions

What is the IUPAC name of 1-[5-methoxy-2-[(E)-1-[5-methoxy-2-(methylideneamino)-4-(5-morpholin-4-ylpentoxy)phenyl]prop-1-enoxy]phenyl]ethanone?
The IUPAC name of 1-[5-methoxy-2-[(E)-1-[5-methoxy-2-(methylideneamino)-4-(5-morpholin-4-ylpentoxy)phenyl]prop-1-enoxy]phenyl]ethanone (CID 142864742) is 1-[5-methoxy-2-[(E)-1-[5-methoxy-2-(methylideneamino)-4-(5-morpholin-4-ylpentoxy)phenyl]prop-1-enoxy]phenyl]ethanone.
What is the SMILES notation for 1-[5-methoxy-2-[(E)-1-[5-methoxy-2-(methylideneamino)-4-(5-morpholin-4-ylpentoxy)phenyl]prop-1-enoxy]phenyl]ethanone?
The canonical SMILES for 1-[5-methoxy-2-[(E)-1-[5-methoxy-2-(methylideneamino)-4-(5-morpholin-4-ylpentoxy)phenyl]prop-1-enoxy]phenyl]ethanone is C=Nc1cc(OCCCCCN2CCOCC2)c(OC)cc1/C(=C\C)Oc1ccc(OC)cc1C(C)=O.
What is the InChIKey of 1-[5-methoxy-2-[(E)-1-[5-methoxy-2-(methylideneamino)-4-(5-morpholin-4-ylpentoxy)phenyl]prop-1-enoxy]phenyl]ethanone?
The InChIKey is ISWWDVSBPHSGOH-GOTRBWPWSA-N. The full InChI is InChI=1S/C29H38N2O6/c1-6-26(37-27-11-10-22(33-4)18-23(27)21(2)32)24-19-28(34-5)29(20-25(24)30-3)36-15-9-7-8-12-31-13-16-35-17-14-31/h6,10-11,18-20H,3,7-9,12-17H2,1-2,4-5H3/b26-6+.
What are the key properties of 1-[5-methoxy-2-[(E)-1-[5-methoxy-2-(methylideneamino)-4-(5-morpholin-4-ylpentoxy)phenyl]prop-1-enoxy]phenyl]ethanone?
1-[5-methoxy-2-[(E)-1-[5-methoxy-2-(methylideneamino)-4-(5-morpholin-4-ylpentoxy)phenyl]prop-1-enoxy]phenyl]ethanone has a molecular weight of 510.63 g/mol, XLogP of 5.56, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-methoxy-2-[(E)-1-[5-methoxy-2-(methylideneamino)-4-(5-morpholin-4-ylpentoxy)phenyl]prop-1-enoxy]phenyl]ethanone is sourced from PubChem (CID 142864742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).