2-[[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]propanedinitrile

C17H19N3O3 — CID 4778584

IUPAC2-[[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]propanedinitrile
SMILESCOc1cc(C=C(C#N)C#N)ccc1OCCN1CCOCC1
InChIInChI=1S/C17H19N3O3/c1-21-17-11-14(10-15(12-18)13-19)2-3-16(17)23-9-6-20-4-7-22-8-5-20/h2-3,10-11H,4-9H2,1H3
InChIKeyYAIFMXAQDARSKW-UHFFFAOYSA-N
MW313.36 g/mol
LogP1.84
Rot. Bonds6

About 2-[[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]propanedinitrile

2-[[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]propanedinitrile (PubChem CID 4778584) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is 2-[[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]propanedinitrile
PubChem CID4778584
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Name2-[[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]propanedinitrile
SMILESCOc1cc(C=C(C#N)C#N)ccc1OCCN1CCOCC1
InChIInChI=1S/C17H19N3O3/c1-21-17-11-14(10-15(12-18)13-19)2-3-16(17)23-9-6-20-4-7-22-8-5-20/h2-3,10-11H,4-9H2,1H3
InChIKeyYAIFMXAQDARSKW-UHFFFAOYSA-N
XLogP1.84
TPSA78.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

2-cyano-3-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]prop-2-enoic acid
CID 22687284
4-[2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]ethyl]morpholine
CID 58923296
4-methoxy-3-(2-morpholin-4-ylethoxy)benzaldehyde
CID 3251033
ethyl (E)-2-cyano-3-[3-ethoxy-4-(2-morpholin-4-ylethoxy)phenyl]prop-2-enoate
CID 6532371
propan-2-yl (Z)-2-cyano-3-[3-ethoxy-4-(2-morpholin-4-ylethoxy)phenyl]prop-2-enoate
CID 23007446
N-[[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]methylideneamino]aniline
CID 169382491
ethyl 3-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]prop-2-enoate
CID 69299982
[[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]methylideneamino]urea
CID 168532539
(1E,4E)-1,5-bis[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]penta-1,4-dien-3-one
CID 127035896
2-[[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]propanedinitrile
CID 39973899
2-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]propanedinitrile
CID 1075423
4-[3-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]propyl]morpholine
CID 170870265

Frequently Asked Questions

What is the IUPAC name of 2-[[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]propanedinitrile?
The IUPAC name of 2-[[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]propanedinitrile (CID 4778584) is 2-[[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]propanedinitrile is COc1cc(C=C(C#N)C#N)ccc1OCCN1CCOCC1.
What is the InChIKey of 2-[[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]propanedinitrile?
The InChIKey is YAIFMXAQDARSKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3/c1-21-17-11-14(10-15(12-18)13-19)2-3-16(17)23-9-6-20-4-7-22-8-5-20/h2-3,10-11H,4-9H2,1H3.
What are the key properties of 2-[[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]propanedinitrile?
2-[[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]propanedinitrile has a molecular weight of 313.36 g/mol, XLogP of 1.84, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]propanedinitrile is sourced from PubChem (CID 4778584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).