N-[3-[1-cyano-2-(2,6-dimethylmorpholin-4-yl)-2-oxoethylidene]isoindol-1-yl]benzamide

C24H22N4O3 — CID 4897739

IUPACN-[3-[1-cyano-2-(2,6-dimethylmorpholin-4-yl)-2-oxoethylidene]isoindol-1-yl]benzamide
SMILESCC1CN(C(=O)C(C#N)=C2N=C(NC(=O)c3ccccc3)c3ccccc32)CC(C)O1
InChIInChI=1S/C24H22N4O3/c1-15-13-28(14-16(2)31-15)24(30)20(12-25)21-18-10-6-7-11-19(18)22(26-21)27-23(29)17-8-4-3-5-9-17/h3-11,15-16H,13-14H2,1-2H3,(H,26,27,29)
InChIKeyLPQJIEMCSAPDGM-UHFFFAOYSA-N
MW414.47 g/mol
LogP2.75
Rot. Bonds2

About N-[3-[1-cyano-2-(2,6-dimethylmorpholin-4-yl)-2-oxoethylidene]isoindol-1-yl]benzamide

N-[3-[1-cyano-2-(2,6-dimethylmorpholin-4-yl)-2-oxoethylidene]isoindol-1-yl]benzamide (PubChem CID 4897739) has the molecular formula C24H22N4O3 and a molecular weight of 414.47 g/mol. Its IUPAC name is N-[3-[1-cyano-2-(2,6-dimethylmorpholin-4-yl)-2-oxoethylidene]isoindol-1-yl]benzamide.

Molecular Properties

Compound NameN-[3-[1-cyano-2-(2,6-dimethylmorpholin-4-yl)-2-oxoethylidene]isoindol-1-yl]benzamide
PubChem CID4897739
Molecular FormulaC24H22N4O3
Molecular Weight414.47 g/mol
Exact Mass414.17
IUPAC NameN-[3-[1-cyano-2-(2,6-dimethylmorpholin-4-yl)-2-oxoethylidene]isoindol-1-yl]benzamide
SMILESCC1CN(C(=O)C(C#N)=C2N=C(NC(=O)c3ccccc3)c3ccccc32)CC(C)O1
InChIInChI=1S/C24H22N4O3/c1-15-13-28(14-16(2)31-15)24(30)20(12-25)21-18-10-6-7-11-19(18)22(26-21)27-23(29)17-8-4-3-5-9-17/h3-11,15-16H,13-14H2,1-2H3,(H,26,27,29)
InChIKeyLPQJIEMCSAPDGM-UHFFFAOYSA-N
XLogP2.75
TPSA94.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 52.75
H-Bond Donors ≤ 51
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'}

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Related Compounds

N-[(3Z)-3-[1-cyano-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethylidene]isoindol-1-yl]-4-methylbenzamide
CID 6579459
4-tert-butyl-N-[3-[1-cyano-2-(2,6-dimethylmorpholin-4-yl)-2-oxoethylidene]isoindol-1-yl]benzamide
CID 4973078
2,4-dichloro-N-[(3Z)-3-[1-cyano-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethylidene]isoindol-1-yl]benzamide
CID 42108509
N-[2-(2,6-dimethylmorpholine-4-carbonyl)phenyl]benzamide
CID 42888700
(Z)-3-anilino-2-(2,6-dimethylmorpholine-4-carbonyl)prop-2-enenitrile
CID 108830737
N-[(2S,6S)-2,6-dimethylmorpholine-4-carbothioyl]benzamide
CID 886437
N-[(Z)-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 6560976
2-[2-(2,6-dimethylmorpholine-4-carbonyl)phenyl]benzonitrile
CID 51197764
(Z)-3-(benzhydrylamino)-2-(2,6-dimethylmorpholine-4-carbonyl)prop-2-enenitrile
CID 108830645
1-(2,6-dimethylmorpholin-4-yl)-2,3-diphenylprop-2-en-1-one
CID 2939984
(2S,6S)-2,6-dimethyl-N-phenylmorpholine-4-carboxamide
CID 41097584
(2S,6R)-2,6-dimethyl-N-phenylmorpholine-4-carboxamide
CID 42545481

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-cyano-2-(2,6-dimethylmorpholin-4-yl)-2-oxoethylidene]isoindol-1-yl]benzamide?
The IUPAC name of N-[3-[1-cyano-2-(2,6-dimethylmorpholin-4-yl)-2-oxoethylidene]isoindol-1-yl]benzamide (CID 4897739) is N-[3-[1-cyano-2-(2,6-dimethylmorpholin-4-yl)-2-oxoethylidene]isoindol-1-yl]benzamide.
What is the SMILES notation for N-[3-[1-cyano-2-(2,6-dimethylmorpholin-4-yl)-2-oxoethylidene]isoindol-1-yl]benzamide?
The canonical SMILES for N-[3-[1-cyano-2-(2,6-dimethylmorpholin-4-yl)-2-oxoethylidene]isoindol-1-yl]benzamide is CC1CN(C(=O)C(C#N)=C2N=C(NC(=O)c3ccccc3)c3ccccc32)CC(C)O1.
What is the InChIKey of N-[3-[1-cyano-2-(2,6-dimethylmorpholin-4-yl)-2-oxoethylidene]isoindol-1-yl]benzamide?
The InChIKey is LPQJIEMCSAPDGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O3/c1-15-13-28(14-16(2)31-15)24(30)20(12-25)21-18-10-6-7-11-19(18)22(26-21)27-23(29)17-8-4-3-5-9-17/h3-11,15-16H,13-14H2,1-2H3,(H,26,27,29).
What are the key properties of N-[3-[1-cyano-2-(2,6-dimethylmorpholin-4-yl)-2-oxoethylidene]isoindol-1-yl]benzamide?
N-[3-[1-cyano-2-(2,6-dimethylmorpholin-4-yl)-2-oxoethylidene]isoindol-1-yl]benzamide has a molecular weight of 414.47 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-cyano-2-(2,6-dimethylmorpholin-4-yl)-2-oxoethylidene]isoindol-1-yl]benzamide is sourced from PubChem (CID 4897739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).