methyl 4-[[(Z)-2-cyano-3-(2,6-dimethylmorpholin-4-yl)-3-oxoprop-1-enyl]amino]benzoate

C18H21N3O4 — CID 108830796

IUPACmethyl 4-[[(Z)-2-cyano-3-(2,6-dimethylmorpholin-4-yl)-3-oxoprop-1-enyl]amino]benzoate
SMILESCOC(=O)c1ccc(N/C=C(/C#N)C(=O)N2CC(C)OC(C)C2)cc1
InChIInChI=1S/C18H21N3O4/c1-12-10-21(11-13(2)25-12)17(22)15(8-19)9-20-16-6-4-14(5-7-16)18(23)24-3/h4-7,9,12-13,20H,10-11H2,1-3H3/b15-9-
InChIKeyBWYCLTYEPDSRNR-DHDCSXOGSA-N
MW343.38 g/mol
LogP1.93
Rot. Bonds4

About methyl 4-[[(Z)-2-cyano-3-(2,6-dimethylmorpholin-4-yl)-3-oxoprop-1-enyl]amino]benzoate

methyl 4-[[(Z)-2-cyano-3-(2,6-dimethylmorpholin-4-yl)-3-oxoprop-1-enyl]amino]benzoate (PubChem CID 108830796) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is methyl 4-[[(Z)-2-cyano-3-(2,6-dimethylmorpholin-4-yl)-3-oxoprop-1-enyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(Z)-2-cyano-3-(2,6-dimethylmorpholin-4-yl)-3-oxoprop-1-enyl]amino]benzoate
PubChem CID108830796
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Namemethyl 4-[[(Z)-2-cyano-3-(2,6-dimethylmorpholin-4-yl)-3-oxoprop-1-enyl]amino]benzoate
SMILESCOC(=O)c1ccc(N/C=C(/C#N)C(=O)N2CC(C)OC(C)C2)cc1
InChIInChI=1S/C18H21N3O4/c1-12-10-21(11-13(2)25-12)17(22)15(8-19)9-20-16-6-4-14(5-7-16)18(23)24-3/h4-7,9,12-13,20H,10-11H2,1-3H3/b15-9-
InChIKeyBWYCLTYEPDSRNR-DHDCSXOGSA-N
XLogP1.93
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[[(Z)-2-cyano-3-(2,6-dimethylmorpholin-4-yl)-3-oxoprop-1-enyl]amino]benzoate with MolForge

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Related Compounds

4-[[(Z)-2-cyano-3-(2,6-dimethylmorpholin-4-yl)-3-oxoprop-1-enyl]amino]benzoic acid
CID 108830599
(Z)-3-(4-aminoanilino)-2-(2,6-dimethylmorpholine-4-carbonyl)prop-2-enenitrile
CID 108830585
(Z)-3-anilino-2-(2,6-dimethylmorpholine-4-carbonyl)prop-2-enenitrile
CID 108830737
2-[4-[[(Z)-2-cyano-3-(2,6-dimethylmorpholin-4-yl)-3-oxoprop-1-enyl]amino]phenyl]acetic acid
CID 108830739
methyl 4-[[(Z)-2-cyano-3-oxo-3-piperazin-1-ylprop-1-enyl]amino]benzoate
CID 108819995
methyl 4-[[(Z)-2-cyano-3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]amino]benzoate
CID 108854944
(Z)-2-(2,6-dimethylmorpholine-4-carbonyl)-3-[(5-hydroxynaphthalen-1-yl)amino]prop-2-enenitrile
CID 108830652
methyl 2-[[(Z)-2-cyano-3-(2,6-dimethylmorpholin-4-yl)-3-oxoprop-1-enyl]amino]acetate
CID 108830903
(Z)-2-(2,6-dimethylmorpholine-4-carbonyl)-3-(2-ethoxyanilino)prop-2-enenitrile
CID 108830836
(Z)-3-(benzhydrylamino)-2-(2,6-dimethylmorpholine-4-carbonyl)prop-2-enenitrile
CID 108830645
(Z)-3-[(5-bromo-2-pyridinyl)amino]-2-(2,6-dimethylmorpholine-4-carbonyl)prop-2-enenitrile
CID 108830932
methyl 6-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]pyridine-3-carboxylate
CID 31703991

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(Z)-2-cyano-3-(2,6-dimethylmorpholin-4-yl)-3-oxoprop-1-enyl]amino]benzoate?
The IUPAC name of methyl 4-[[(Z)-2-cyano-3-(2,6-dimethylmorpholin-4-yl)-3-oxoprop-1-enyl]amino]benzoate (CID 108830796) is methyl 4-[[(Z)-2-cyano-3-(2,6-dimethylmorpholin-4-yl)-3-oxoprop-1-enyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[(Z)-2-cyano-3-(2,6-dimethylmorpholin-4-yl)-3-oxoprop-1-enyl]amino]benzoate?
The canonical SMILES for methyl 4-[[(Z)-2-cyano-3-(2,6-dimethylmorpholin-4-yl)-3-oxoprop-1-enyl]amino]benzoate is COC(=O)c1ccc(N/C=C(/C#N)C(=O)N2CC(C)OC(C)C2)cc1.
What is the InChIKey of methyl 4-[[(Z)-2-cyano-3-(2,6-dimethylmorpholin-4-yl)-3-oxoprop-1-enyl]amino]benzoate?
The InChIKey is BWYCLTYEPDSRNR-DHDCSXOGSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-12-10-21(11-13(2)25-12)17(22)15(8-19)9-20-16-6-4-14(5-7-16)18(23)24-3/h4-7,9,12-13,20H,10-11H2,1-3H3/b15-9-.
What are the key properties of methyl 4-[[(Z)-2-cyano-3-(2,6-dimethylmorpholin-4-yl)-3-oxoprop-1-enyl]amino]benzoate?
methyl 4-[[(Z)-2-cyano-3-(2,6-dimethylmorpholin-4-yl)-3-oxoprop-1-enyl]amino]benzoate has a molecular weight of 343.38 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(Z)-2-cyano-3-(2,6-dimethylmorpholin-4-yl)-3-oxoprop-1-enyl]amino]benzoate is sourced from PubChem (CID 108830796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).