4-(2-amino-4,5-dimethoxybenzoyl)morpholine-2-carbonitrile

C14H17N3O4 — CID 79662458

IUPAC4-(2-amino-4,5-dimethoxybenzoyl)morpholine-2-carbonitrile
SMILESCOc1cc(N)c(C(=O)N2CCOC(C#N)C2)cc1OC
InChIInChI=1S/C14H17N3O4/c1-19-12-5-10(11(16)6-13(12)20-2)14(18)17-3-4-21-9(7-15)8-17/h5-6,9H,3-4,8,16H2,1-2H3
InChIKeyWLHKODHIWIALHX-UHFFFAOYSA-N
MW291.31 g/mol
LogP0.65
Rot. Bonds3

About 4-(2-amino-4,5-dimethoxybenzoyl)morpholine-2-carbonitrile

4-(2-amino-4,5-dimethoxybenzoyl)morpholine-2-carbonitrile (PubChem CID 79662458) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is 4-(2-amino-4,5-dimethoxybenzoyl)morpholine-2-carbonitrile.

Molecular Properties

Compound Name4-(2-amino-4,5-dimethoxybenzoyl)morpholine-2-carbonitrile
PubChem CID79662458
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Name4-(2-amino-4,5-dimethoxybenzoyl)morpholine-2-carbonitrile
SMILESCOc1cc(N)c(C(=O)N2CCOC(C#N)C2)cc1OC
InChIInChI=1S/C14H17N3O4/c1-19-12-5-10(11(16)6-13(12)20-2)14(18)17-3-4-21-9(7-15)8-17/h5-6,9H,3-4,8,16H2,1-2H3
InChIKeyWLHKODHIWIALHX-UHFFFAOYSA-N
XLogP0.65
TPSA97.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(3-aminonaphthalene-2-carbonyl)morpholine-2-carbonitrile
CID 79670203
4-(3,5-dimethoxybenzoyl)morpholine-2-carbonitrile
CID 78945956
4-(4-amino-2-methylbenzoyl)morpholine-2-carbonitrile
CID 79664102
4-(2-amino-4,5-dimethoxyphenyl)morpholine-2-carbonitrile
CID 83008570
4-(2,4,5-trifluoro-3-hydroxybenzoyl)morpholine-2-carbonitrile
CID 79674344
4-(3,5-dimethylbenzoyl)morpholine-2-carbonitrile
CID 78945545
4-(2,4-dihydroxybenzoyl)morpholine-2-carbonitrile
CID 103892457
4-(2-methylfuran-3-carbonyl)morpholine-2-carbonitrile
CID 78945652
4-(5-fluoro-2-methylbenzoyl)morpholine-2-carbonitrile
CID 78945949
4-(2-fluoro-4-methylbenzoyl)morpholine-2-carbonitrile
CID 71977681
(2-amino-4,5-dimethoxyphenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 107211722
[5-amino-4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-2-methoxyphenyl] acetate
CID 153370009

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-4,5-dimethoxybenzoyl)morpholine-2-carbonitrile?
The IUPAC name of 4-(2-amino-4,5-dimethoxybenzoyl)morpholine-2-carbonitrile (CID 79662458) is 4-(2-amino-4,5-dimethoxybenzoyl)morpholine-2-carbonitrile.
What is the SMILES notation for 4-(2-amino-4,5-dimethoxybenzoyl)morpholine-2-carbonitrile?
The canonical SMILES for 4-(2-amino-4,5-dimethoxybenzoyl)morpholine-2-carbonitrile is COc1cc(N)c(C(=O)N2CCOC(C#N)C2)cc1OC.
What is the InChIKey of 4-(2-amino-4,5-dimethoxybenzoyl)morpholine-2-carbonitrile?
The InChIKey is WLHKODHIWIALHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4/c1-19-12-5-10(11(16)6-13(12)20-2)14(18)17-3-4-21-9(7-15)8-17/h5-6,9H,3-4,8,16H2,1-2H3.
What are the key properties of 4-(2-amino-4,5-dimethoxybenzoyl)morpholine-2-carbonitrile?
4-(2-amino-4,5-dimethoxybenzoyl)morpholine-2-carbonitrile has a molecular weight of 291.31 g/mol, XLogP of 0.65, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-4,5-dimethoxybenzoyl)morpholine-2-carbonitrile is sourced from PubChem (CID 79662458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).