tert-butyl 3-[(E)-3-[3-cyano-4-(dimethylaminomethylideneamino)anilino]-3-oxoprop-1-enyl]morpholine-4-carboxylate

C22H29N5O4 — CID 155660833

IUPACtert-butyl 3-[(E)-3-[3-cyano-4-(dimethylaminomethylideneamino)anilino]-3-oxoprop-1-enyl]morpholine-4-carboxylate
SMILESCN(C)/C=N/c1ccc(NC(=O)/C=C/C2COCCN2C(=O)OC(C)(C)C)cc1C#N
InChIInChI=1S/C22H29N5O4/c1-22(2,3)31-21(29)27-10-11-30-14-18(27)7-9-20(28)25-17-6-8-19(16(12-17)13-23)24-15-26(4)5/h6-9,12,15,18H,10-11,14H2,1-5H3,(H,25,28)/b9-7+,24-15+
InChIKeyWFFBEGANYYANLZ-CLDIPPNSSA-N
MW427.51 g/mol
LogP2.91
Rot. Bonds5

About tert-butyl 3-[(E)-3-[3-cyano-4-(dimethylaminomethylideneamino)anilino]-3-oxoprop-1-enyl]morpholine-4-carboxylate

tert-butyl 3-[(E)-3-[3-cyano-4-(dimethylaminomethylideneamino)anilino]-3-oxoprop-1-enyl]morpholine-4-carboxylate (PubChem CID 155660833) has the molecular formula C22H29N5O4 and a molecular weight of 427.51 g/mol. Its IUPAC name is tert-butyl 3-[(E)-3-[3-cyano-4-(dimethylaminomethylideneamino)anilino]-3-oxoprop-1-enyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(E)-3-[3-cyano-4-(dimethylaminomethylideneamino)anilino]-3-oxoprop-1-enyl]morpholine-4-carboxylate
PubChem CID155660833
Molecular FormulaC22H29N5O4
Molecular Weight427.51 g/mol
Exact Mass427.22
IUPAC Nametert-butyl 3-[(E)-3-[3-cyano-4-(dimethylaminomethylideneamino)anilino]-3-oxoprop-1-enyl]morpholine-4-carboxylate
SMILESCN(C)/C=N/c1ccc(NC(=O)/C=C/C2COCCN2C(=O)OC(C)(C)C)cc1C#N
InChIInChI=1S/C22H29N5O4/c1-22(2,3)31-21(29)27-10-11-30-14-18(27)7-9-20(28)25-17-6-8-19(16(12-17)13-23)24-15-26(4)5/h6-9,12,15,18H,10-11,14H2,1-5H3,(H,25,28)/b9-7+,24-15+
InChIKeyWFFBEGANYYANLZ-CLDIPPNSSA-N
XLogP2.91
TPSA107.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 52.91
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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Related Compounds

tert-butyl 2-[(E)-3-[3-cyano-4-(dimethylaminomethylideneamino)anilino]-3-oxoprop-1-enyl]pyrrole-1-carboxylate
CID 155660828
1-[3-cyano-4-(dimethylaminomethylideneamino)phenyl]-3-(methylamino)urea
CID 143466051
3-[[3-cyano-4-(dimethylaminomethylideneamino)phenyl]carbamoyl]pentan-3-yl dihydrogen phosphate
CID 175431765
N'-[2-cyano-4-[(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)amino]phenyl]-N,N-dimethylmethanimidamide
CID 137376678
tert-butyl 1-[5-cyano-4-(dimethylaminomethylideneamino)-2-methoxyphenyl]-3,5-dihydro-2H-pyrazin-1-ium-4-carboxylate
CID 171095265
tert-butyl (3S)-3-[(3-fluoro-4-methoxyphenyl)carbamoyl]morpholine-4-carboxylate
CID 99811573
tert-butyl (3S)-3-[4-[(4-cyanopyridine-2-carbonyl)amino]-2-fluorophenyl]morpholine-4-carboxylate
CID 172791038
tert-butyl 3-(2-cyanoacetyl)morpholine-4-carboxylate
CID 76668092
tert-butyl (3R)-3-[(E)-3-methylsulfonyloxyprop-1-enyl]morpholine-4-carboxylate
CID 87947287
4-[(3R)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-3-yl]benzoic acid
CID 167734448
tert-butyl 3-[2-(4-methylphenyl)-2-oxoethyl]morpholine-4-carboxylate
CID 104855099
tert-butyl 3-[methoxy(methyl)carbamoyl]morpholine-4-carboxylate
CID 22309118

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(E)-3-[3-cyano-4-(dimethylaminomethylideneamino)anilino]-3-oxoprop-1-enyl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl 3-[(E)-3-[3-cyano-4-(dimethylaminomethylideneamino)anilino]-3-oxoprop-1-enyl]morpholine-4-carboxylate (CID 155660833) is tert-butyl 3-[(E)-3-[3-cyano-4-(dimethylaminomethylideneamino)anilino]-3-oxoprop-1-enyl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl 3-[(E)-3-[3-cyano-4-(dimethylaminomethylideneamino)anilino]-3-oxoprop-1-enyl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl 3-[(E)-3-[3-cyano-4-(dimethylaminomethylideneamino)anilino]-3-oxoprop-1-enyl]morpholine-4-carboxylate is CN(C)/C=N/c1ccc(NC(=O)/C=C/C2COCCN2C(=O)OC(C)(C)C)cc1C#N.
What is the InChIKey of tert-butyl 3-[(E)-3-[3-cyano-4-(dimethylaminomethylideneamino)anilino]-3-oxoprop-1-enyl]morpholine-4-carboxylate?
The InChIKey is WFFBEGANYYANLZ-CLDIPPNSSA-N. The full InChI is InChI=1S/C22H29N5O4/c1-22(2,3)31-21(29)27-10-11-30-14-18(27)7-9-20(28)25-17-6-8-19(16(12-17)13-23)24-15-26(4)5/h6-9,12,15,18H,10-11,14H2,1-5H3,(H,25,28)/b9-7+,24-15+.
What are the key properties of tert-butyl 3-[(E)-3-[3-cyano-4-(dimethylaminomethylideneamino)anilino]-3-oxoprop-1-enyl]morpholine-4-carboxylate?
tert-butyl 3-[(E)-3-[3-cyano-4-(dimethylaminomethylideneamino)anilino]-3-oxoprop-1-enyl]morpholine-4-carboxylate has a molecular weight of 427.51 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(E)-3-[3-cyano-4-(dimethylaminomethylideneamino)anilino]-3-oxoprop-1-enyl]morpholine-4-carboxylate is sourced from PubChem (CID 155660833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).