3-[(ethoxyamino)methyl]-2,2-dimethyl-4-(3-oxo-1H-isoindol-2-yl)chromene-6-carbonitrile

C23H23N3O3 — CID 19387255

IUPAC3-[(ethoxyamino)methyl]-2,2-dimethyl-4-(3-oxo-1H-isoindol-2-yl)chromene-6-carbonitrile
SMILESCCONCC1=C(N2Cc3ccccc3C2=O)c2cc(C#N)ccc2OC1(C)C
InChIInChI=1S/C23H23N3O3/c1-4-28-25-13-19-21(26-14-16-7-5-6-8-17(16)22(26)27)18-11-15(12-24)9-10-20(18)29-23(19,2)3/h5-11,25H,4,13-14H2,1-3H3
InChIKeyWAOUENIPPHDAHD-UHFFFAOYSA-N
MW389.46 g/mol
LogP3.64
Rot. Bonds5

About 3-[(ethoxyamino)methyl]-2,2-dimethyl-4-(3-oxo-1H-isoindol-2-yl)chromene-6-carbonitrile

3-[(ethoxyamino)methyl]-2,2-dimethyl-4-(3-oxo-1H-isoindol-2-yl)chromene-6-carbonitrile (PubChem CID 19387255) has the molecular formula C23H23N3O3 and a molecular weight of 389.46 g/mol. Its IUPAC name is 3-[(ethoxyamino)methyl]-2,2-dimethyl-4-(3-oxo-1H-isoindol-2-yl)chromene-6-carbonitrile.

Molecular Properties

Compound Name3-[(ethoxyamino)methyl]-2,2-dimethyl-4-(3-oxo-1H-isoindol-2-yl)chromene-6-carbonitrile
PubChem CID19387255
Molecular FormulaC23H23N3O3
Molecular Weight389.46 g/mol
Exact Mass389.17
IUPAC Name3-[(ethoxyamino)methyl]-2,2-dimethyl-4-(3-oxo-1H-isoindol-2-yl)chromene-6-carbonitrile
SMILESCCONCC1=C(N2Cc3ccccc3C2=O)c2cc(C#N)ccc2OC1(C)C
InChIInChI=1S/C23H23N3O3/c1-4-28-25-13-19-21(26-14-16-7-5-6-8-17(16)22(26)27)18-11-15(12-24)9-10-20(18)29-23(19,2)3/h5-11,25H,4,13-14H2,1-3H3
InChIKeyWAOUENIPPHDAHD-UHFFFAOYSA-N
XLogP3.64
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[6-cyano-2,2-dimethyl-4-(3-oxo-1H-isoindol-2-yl)chromen-3-yl]methyl]-N-methylformamide
CID 19387172
3-(ethylaminomethyl)-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)chromene-6-carbonitrile
CID 19386906
2,2-dimethyl-3-(methylaminomethyl)-4-(2-oxo-1-pyridinyl)chromene-6-carbonitrile
CID 15228743
2-[3-[(2-hydroxyethylamino)methyl]-2,2-dimethyl-6-(1,1,2,2,2-pentafluoroethyl)chromen-4-yl]-3H-isoindol-1-one
CID 19387246
methyl N-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)chromen-3-yl]methyl]carbamate
CID 19387110
2-[3-(diethylaminomethyl)-2,2-dimethyl-6-(1,1,2,2,2-pentafluoroethyl)chromen-4-yl]-3H-isoindol-1-one
CID 19387014
N-[[2,2-dimethyl-4-(3-oxo-1H-isoindol-2-yl)-6-(trifluoromethyl)chromen-3-yl]methyl]-N-methoxyformamide
CID 19387257
3-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)chromen-3-yl]methyl]-1-ethyl-1-methylurea
CID 67784361
N-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)chromen-3-yl]methyl]-2,2,2-trifluoroacetamide
CID 19387070
3-(diethylaminomethyl)-2,2-dimethyl-4-(2-oxo-1-pyridinyl)chromene-6-carbonitrile
CID 15228746
2-[3-(ethoxyamino)-2,2,5-trimethyl-6-nitrochromen-4-yl]-3H-isoindol-1-one
CID 150800651
2-[3-(methoxyamino)-2,2-dimethyl-6-(trifluoromethyl)chromen-4-yl]-3H-isoindol-1-one
CID 139615129

Frequently Asked Questions

What is the IUPAC name of 3-[(ethoxyamino)methyl]-2,2-dimethyl-4-(3-oxo-1H-isoindol-2-yl)chromene-6-carbonitrile?
The IUPAC name of 3-[(ethoxyamino)methyl]-2,2-dimethyl-4-(3-oxo-1H-isoindol-2-yl)chromene-6-carbonitrile (CID 19387255) is 3-[(ethoxyamino)methyl]-2,2-dimethyl-4-(3-oxo-1H-isoindol-2-yl)chromene-6-carbonitrile.
What is the SMILES notation for 3-[(ethoxyamino)methyl]-2,2-dimethyl-4-(3-oxo-1H-isoindol-2-yl)chromene-6-carbonitrile?
The canonical SMILES for 3-[(ethoxyamino)methyl]-2,2-dimethyl-4-(3-oxo-1H-isoindol-2-yl)chromene-6-carbonitrile is CCONCC1=C(N2Cc3ccccc3C2=O)c2cc(C#N)ccc2OC1(C)C.
What is the InChIKey of 3-[(ethoxyamino)methyl]-2,2-dimethyl-4-(3-oxo-1H-isoindol-2-yl)chromene-6-carbonitrile?
The InChIKey is WAOUENIPPHDAHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3/c1-4-28-25-13-19-21(26-14-16-7-5-6-8-17(16)22(26)27)18-11-15(12-24)9-10-20(18)29-23(19,2)3/h5-11,25H,4,13-14H2,1-3H3.
What are the key properties of 3-[(ethoxyamino)methyl]-2,2-dimethyl-4-(3-oxo-1H-isoindol-2-yl)chromene-6-carbonitrile?
3-[(ethoxyamino)methyl]-2,2-dimethyl-4-(3-oxo-1H-isoindol-2-yl)chromene-6-carbonitrile has a molecular weight of 389.46 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(ethoxyamino)methyl]-2,2-dimethyl-4-(3-oxo-1H-isoindol-2-yl)chromene-6-carbonitrile is sourced from PubChem (CID 19387255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).