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

C17H19N3O4 — CID 108830599

IUPAC4-[[(Z)-2-cyano-3-(2,6-dimethylmorpholin-4-yl)-3-oxoprop-1-enyl]amino]benzoic acid
SMILESCC1CN(C(=O)/C(C#N)=C\Nc2ccc(C(=O)O)cc2)CC(C)O1
InChIInChI=1S/C17H19N3O4/c1-11-9-20(10-12(2)24-11)16(21)14(7-18)8-19-15-5-3-13(4-6-15)17(22)23/h3-6,8,11-12,19H,9-10H2,1-2H3,(H,22,23)/b14-8-
InChIKeySZIOUDHHIZNBCV-ZSOIEALJSA-N
MW329.36 g/mol
LogP1.84
Rot. Bonds4

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

4-[[(Z)-2-cyano-3-(2,6-dimethylmorpholin-4-yl)-3-oxoprop-1-enyl]amino]benzoic acid (PubChem CID 108830599) has the molecular formula C17H19N3O4 and a molecular weight of 329.36 g/mol. Its IUPAC name is 4-[[(Z)-2-cyano-3-(2,6-dimethylmorpholin-4-yl)-3-oxoprop-1-enyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(Z)-2-cyano-3-(2,6-dimethylmorpholin-4-yl)-3-oxoprop-1-enyl]amino]benzoic acid
PubChem CID108830599
Molecular FormulaC17H19N3O4
Molecular Weight329.36 g/mol
Exact Mass329.14
IUPAC Name4-[[(Z)-2-cyano-3-(2,6-dimethylmorpholin-4-yl)-3-oxoprop-1-enyl]amino]benzoic acid
SMILESCC1CN(C(=O)/C(C#N)=C\Nc2ccc(C(=O)O)cc2)CC(C)O1
InChIInChI=1S/C17H19N3O4/c1-11-9-20(10-12(2)24-11)16(21)14(7-18)8-19-15-5-3-13(4-6-15)17(22)23/h3-6,8,11-12,19H,9-10H2,1-2H3,(H,22,23)/b14-8-
InChIKeySZIOUDHHIZNBCV-ZSOIEALJSA-N
XLogP1.84
TPSA102.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

(Z)-3-anilino-2-(2,6-dimethylmorpholine-4-carbonyl)prop-2-enenitrile
CID 108830737
methyl 4-[[(Z)-2-cyano-3-(2,6-dimethylmorpholin-4-yl)-3-oxoprop-1-enyl]amino]benzoate
CID 108830796
(Z)-3-(4-aminoanilino)-2-(2,6-dimethylmorpholine-4-carbonyl)prop-2-enenitrile
CID 108830585
2-[4-[[(Z)-2-cyano-3-(2,6-dimethylmorpholin-4-yl)-3-oxoprop-1-enyl]amino]phenyl]acetic acid
CID 108830739
(Z)-2-(2,6-dimethylmorpholine-4-carbonyl)-3-[(5-hydroxynaphthalen-1-yl)amino]prop-2-enenitrile
CID 108830652
(Z)-3-(benzhydrylamino)-2-(2,6-dimethylmorpholine-4-carbonyl)prop-2-enenitrile
CID 108830645
4-[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]benzoic acid
CID 93051085
4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]benzoic acid
CID 93051084
(Z)-3-[(5-bromo-2-pyridinyl)amino]-2-(2,6-dimethylmorpholine-4-carbonyl)prop-2-enenitrile
CID 108830932
(Z)-2-(2,6-dimethylmorpholine-4-carbonyl)-3-[2-(4-fluorophenyl)ethylamino]prop-2-enenitrile
CID 108830856
(Z)-2-(2,6-dimethylmorpholine-4-carbonyl)-3-(2-ethoxyanilino)prop-2-enenitrile
CID 108830836
N-[4-[[(Z)-2-cyano-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-enyl]amino]phenyl]acetamide
CID 108831698

Frequently Asked Questions

What is the IUPAC name of 4-[[(Z)-2-cyano-3-(2,6-dimethylmorpholin-4-yl)-3-oxoprop-1-enyl]amino]benzoic acid?
The IUPAC name of 4-[[(Z)-2-cyano-3-(2,6-dimethylmorpholin-4-yl)-3-oxoprop-1-enyl]amino]benzoic acid (CID 108830599) is 4-[[(Z)-2-cyano-3-(2,6-dimethylmorpholin-4-yl)-3-oxoprop-1-enyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(Z)-2-cyano-3-(2,6-dimethylmorpholin-4-yl)-3-oxoprop-1-enyl]amino]benzoic acid?
The canonical SMILES for 4-[[(Z)-2-cyano-3-(2,6-dimethylmorpholin-4-yl)-3-oxoprop-1-enyl]amino]benzoic acid is CC1CN(C(=O)/C(C#N)=C\Nc2ccc(C(=O)O)cc2)CC(C)O1.
What is the InChIKey of 4-[[(Z)-2-cyano-3-(2,6-dimethylmorpholin-4-yl)-3-oxoprop-1-enyl]amino]benzoic acid?
The InChIKey is SZIOUDHHIZNBCV-ZSOIEALJSA-N. The full InChI is InChI=1S/C17H19N3O4/c1-11-9-20(10-12(2)24-11)16(21)14(7-18)8-19-15-5-3-13(4-6-15)17(22)23/h3-6,8,11-12,19H,9-10H2,1-2H3,(H,22,23)/b14-8-.
What are the key properties of 4-[[(Z)-2-cyano-3-(2,6-dimethylmorpholin-4-yl)-3-oxoprop-1-enyl]amino]benzoic acid?
4-[[(Z)-2-cyano-3-(2,6-dimethylmorpholin-4-yl)-3-oxoprop-1-enyl]amino]benzoic acid has a molecular weight of 329.36 g/mol, XLogP of 1.84, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(Z)-2-cyano-3-(2,6-dimethylmorpholin-4-yl)-3-oxoprop-1-enyl]amino]benzoic acid is sourced from PubChem (CID 108830599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).