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

C18H21N3O4 — CID 108830739

IUPAC2-[4-[[(Z)-2-cyano-3-(2,6-dimethylmorpholin-4-yl)-3-oxoprop-1-enyl]amino]phenyl]acetic acid
SMILESCC1CN(C(=O)/C(C#N)=C\Nc2ccc(CC(=O)O)cc2)CC(C)O1
InChIInChI=1S/C18H21N3O4/c1-12-10-21(11-13(2)25-12)18(24)15(8-19)9-20-16-5-3-14(4-6-16)7-17(22)23/h3-6,9,12-13,20H,7,10-11H2,1-2H3,(H,22,23)/b15-9-
InChIKeyNBGOPTJBVZBRJJ-DHDCSXOGSA-N
MW343.38 g/mol
LogP1.77
Rot. Bonds5

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

2-[4-[[(Z)-2-cyano-3-(2,6-dimethylmorpholin-4-yl)-3-oxoprop-1-enyl]amino]phenyl]acetic acid (PubChem CID 108830739) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is 2-[4-[[(Z)-2-cyano-3-(2,6-dimethylmorpholin-4-yl)-3-oxoprop-1-enyl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[(Z)-2-cyano-3-(2,6-dimethylmorpholin-4-yl)-3-oxoprop-1-enyl]amino]phenyl]acetic acid
PubChem CID108830739
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Name2-[4-[[(Z)-2-cyano-3-(2,6-dimethylmorpholin-4-yl)-3-oxoprop-1-enyl]amino]phenyl]acetic acid
SMILESCC1CN(C(=O)/C(C#N)=C\Nc2ccc(CC(=O)O)cc2)CC(C)O1
InChIInChI=1S/C18H21N3O4/c1-12-10-21(11-13(2)25-12)18(24)15(8-19)9-20-16-5-3-14(4-6-16)7-17(22)23/h3-6,9,12-13,20H,7,10-11H2,1-2H3,(H,22,23)/b15-9-
InChIKeyNBGOPTJBVZBRJJ-DHDCSXOGSA-N
XLogP1.77
TPSA102.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 51.77
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 2-[4-[[(Z)-2-cyano-3-(2,6-dimethylmorpholin-4-yl)-3-oxoprop-1-enyl]amino]phenyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-3-anilino-2-(2,6-dimethylmorpholine-4-carbonyl)prop-2-enenitrile
CID 108830737
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
2-[4-[[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]phenyl]acetic acid
CID 108841138
methyl 4-[[(Z)-2-cyano-3-(2,6-dimethylmorpholin-4-yl)-3-oxoprop-1-enyl]amino]benzoate
CID 108830796
(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-[(5-hydroxynaphthalen-1-yl)amino]prop-2-enenitrile
CID 108830652
(Z)-3-(benzhydrylamino)-2-(2,6-dimethylmorpholine-4-carbonyl)prop-2-enenitrile
CID 108830645
(Z)-3-[(2-chlorophenyl)methylamino]-2-(2,6-dimethylmorpholine-4-carbonyl)prop-2-enenitrile
CID 108830633
(Z)-2-(2,6-dimethylmorpholine-4-carbonyl)-3-(2-ethoxyanilino)prop-2-enenitrile
CID 108830836
(Z)-3-[(5-bromo-2-pyridinyl)amino]-2-(2,6-dimethylmorpholine-4-carbonyl)prop-2-enenitrile
CID 108830932
methyl 2-[[(Z)-2-cyano-3-(2,6-dimethylmorpholin-4-yl)-3-oxoprop-1-enyl]amino]acetate
CID 108830903

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(Z)-2-cyano-3-(2,6-dimethylmorpholin-4-yl)-3-oxoprop-1-enyl]amino]phenyl]acetic acid?
The IUPAC name of 2-[4-[[(Z)-2-cyano-3-(2,6-dimethylmorpholin-4-yl)-3-oxoprop-1-enyl]amino]phenyl]acetic acid (CID 108830739) is 2-[4-[[(Z)-2-cyano-3-(2,6-dimethylmorpholin-4-yl)-3-oxoprop-1-enyl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[(Z)-2-cyano-3-(2,6-dimethylmorpholin-4-yl)-3-oxoprop-1-enyl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[(Z)-2-cyano-3-(2,6-dimethylmorpholin-4-yl)-3-oxoprop-1-enyl]amino]phenyl]acetic acid is CC1CN(C(=O)/C(C#N)=C\Nc2ccc(CC(=O)O)cc2)CC(C)O1.
What is the InChIKey of 2-[4-[[(Z)-2-cyano-3-(2,6-dimethylmorpholin-4-yl)-3-oxoprop-1-enyl]amino]phenyl]acetic acid?
The InChIKey is NBGOPTJBVZBRJJ-DHDCSXOGSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-12-10-21(11-13(2)25-12)18(24)15(8-19)9-20-16-5-3-14(4-6-16)7-17(22)23/h3-6,9,12-13,20H,7,10-11H2,1-2H3,(H,22,23)/b15-9-.
What are the key properties of 2-[4-[[(Z)-2-cyano-3-(2,6-dimethylmorpholin-4-yl)-3-oxoprop-1-enyl]amino]phenyl]acetic acid?
2-[4-[[(Z)-2-cyano-3-(2,6-dimethylmorpholin-4-yl)-3-oxoprop-1-enyl]amino]phenyl]acetic acid has a molecular weight of 343.38 g/mol, XLogP of 1.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(Z)-2-cyano-3-(2,6-dimethylmorpholin-4-yl)-3-oxoprop-1-enyl]amino]phenyl]acetic acid is sourced from PubChem (CID 108830739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).