(E)-N-[5-cyano-4-(dimethylaminomethylideneamino)-2-[(3S)-oxolan-3-yl]oxyphenyl]-4-(dimethylamino)but-2-enamide

C20H27N5O3 — CID 118972041

IUPAC(E)-N-[5-cyano-4-(dimethylaminomethylideneamino)-2-[(3S)-oxolan-3-yl]oxyphenyl]-4-(dimethylamino)but-2-enamide
SMILESCN(C)/C=N/c1cc(O[C@H]2CCOC2)c(NC(=O)/C=C/CN(C)C)cc1C#N
InChIInChI=1S/C20H27N5O3/c1-24(2)8-5-6-20(26)23-18-10-15(12-21)17(22-14-25(3)4)11-19(18)28-16-7-9-27-13-16/h5-6,10-11,14,16H,7-9,13H2,1-4H3,(H,23,26)/b6-5+,22-14+/t16-/m0/s1
InChIKeyMCBDBXKCVNFIQL-NLZHQGSJSA-N
MW385.47 g/mol
LogP2.00
Rot. Bonds8

About (E)-N-[5-cyano-4-(dimethylaminomethylideneamino)-2-[(3S)-oxolan-3-yl]oxyphenyl]-4-(dimethylamino)but-2-enamide

(E)-N-[5-cyano-4-(dimethylaminomethylideneamino)-2-[(3S)-oxolan-3-yl]oxyphenyl]-4-(dimethylamino)but-2-enamide (PubChem CID 118972041) has the molecular formula C20H27N5O3 and a molecular weight of 385.47 g/mol. Its IUPAC name is (E)-N-[5-cyano-4-(dimethylaminomethylideneamino)-2-[(3S)-oxolan-3-yl]oxyphenyl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

Compound Name(E)-N-[5-cyano-4-(dimethylaminomethylideneamino)-2-[(3S)-oxolan-3-yl]oxyphenyl]-4-(dimethylamino)but-2-enamide
PubChem CID118972041
Molecular FormulaC20H27N5O3
Molecular Weight385.47 g/mol
Exact Mass385.21
IUPAC Name(E)-N-[5-cyano-4-(dimethylaminomethylideneamino)-2-[(3S)-oxolan-3-yl]oxyphenyl]-4-(dimethylamino)but-2-enamide
SMILESCN(C)/C=N/c1cc(O[C@H]2CCOC2)c(NC(=O)/C=C/CN(C)C)cc1C#N
InChIInChI=1S/C20H27N5O3/c1-24(2)8-5-6-20(26)23-18-10-15(12-21)17(22-14-25(3)4)11-19(18)28-16-7-9-27-13-16/h5-6,10-11,14,16H,7-9,13H2,1-4H3,(H,23,26)/b6-5+,22-14+/t16-/m0/s1
InChIKeyMCBDBXKCVNFIQL-NLZHQGSJSA-N
XLogP2.00
TPSA90.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[5-cyano-4-(dimethylaminomethylideneamino)-2-[(3S)-oxolan-3-yl]oxyphenyl]-4-(dimethylamino)but-2-enamide?
The IUPAC name of (E)-N-[5-cyano-4-(dimethylaminomethylideneamino)-2-[(3S)-oxolan-3-yl]oxyphenyl]-4-(dimethylamino)but-2-enamide (CID 118972041) is (E)-N-[5-cyano-4-(dimethylaminomethylideneamino)-2-[(3S)-oxolan-3-yl]oxyphenyl]-4-(dimethylamino)but-2-enamide.
What is the SMILES notation for (E)-N-[5-cyano-4-(dimethylaminomethylideneamino)-2-[(3S)-oxolan-3-yl]oxyphenyl]-4-(dimethylamino)but-2-enamide?
The canonical SMILES for (E)-N-[5-cyano-4-(dimethylaminomethylideneamino)-2-[(3S)-oxolan-3-yl]oxyphenyl]-4-(dimethylamino)but-2-enamide is CN(C)/C=N/c1cc(O[C@H]2CCOC2)c(NC(=O)/C=C/CN(C)C)cc1C#N.
What is the InChIKey of (E)-N-[5-cyano-4-(dimethylaminomethylideneamino)-2-[(3S)-oxolan-3-yl]oxyphenyl]-4-(dimethylamino)but-2-enamide?
The InChIKey is MCBDBXKCVNFIQL-NLZHQGSJSA-N. The full InChI is InChI=1S/C20H27N5O3/c1-24(2)8-5-6-20(26)23-18-10-15(12-21)17(22-14-25(3)4)11-19(18)28-16-7-9-27-13-16/h5-6,10-11,14,16H,7-9,13H2,1-4H3,(H,23,26)/b6-5+,22-14+/t16-/m0/s1.
What are the key properties of (E)-N-[5-cyano-4-(dimethylaminomethylideneamino)-2-[(3S)-oxolan-3-yl]oxyphenyl]-4-(dimethylamino)but-2-enamide?
(E)-N-[5-cyano-4-(dimethylaminomethylideneamino)-2-[(3S)-oxolan-3-yl]oxyphenyl]-4-(dimethylamino)but-2-enamide has a molecular weight of 385.47 g/mol, XLogP of 2.00, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[5-cyano-4-(dimethylaminomethylideneamino)-2-[(3S)-oxolan-3-yl]oxyphenyl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 118972041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).