3-[2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]-N-methylpropanamide

C17H20N2O5 — CID 168537350

IUPAC3-[2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]-N-methylpropanamide
SMILESCNC(=O)CCc1ccccc1NC=C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C17H20N2O5/c1-17(2)23-15(21)12(16(22)24-17)10-19-13-7-5-4-6-11(13)8-9-14(20)18-3/h4-7,10,19H,8-9H2,1-3H3,(H,18,20)
InChIKeyGUHIPTIEEQEVKN-UHFFFAOYSA-N
MW332.36 g/mol
LogP1.50
Rot. Bonds5

About 3-[2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]-N-methylpropanamide

3-[2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]-N-methylpropanamide (PubChem CID 168537350) has the molecular formula C17H20N2O5 and a molecular weight of 332.36 g/mol. Its IUPAC name is 3-[2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]-N-methylpropanamide.

Molecular Properties

Compound Name3-[2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]-N-methylpropanamide
PubChem CID168537350
Molecular FormulaC17H20N2O5
Molecular Weight332.36 g/mol
Exact Mass332.14
IUPAC Name3-[2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]-N-methylpropanamide
SMILESCNC(=O)CCc1ccccc1NC=C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C17H20N2O5/c1-17(2)23-15(21)12(16(22)24-17)10-19-13-7-5-4-6-11(13)8-9-14(20)18-3/h4-7,10,19H,8-9H2,1-3H3,(H,18,20)
InChIKeyGUHIPTIEEQEVKN-UHFFFAOYSA-N
XLogP1.50
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]-N-methylpropanamide?
The IUPAC name of 3-[2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]-N-methylpropanamide (CID 168537350) is 3-[2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]-N-methylpropanamide.
What is the SMILES notation for 3-[2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]-N-methylpropanamide?
The canonical SMILES for 3-[2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]-N-methylpropanamide is CNC(=O)CCc1ccccc1NC=C1C(=O)OC(C)(C)OC1=O.
What is the InChIKey of 3-[2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]-N-methylpropanamide?
The InChIKey is GUHIPTIEEQEVKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O5/c1-17(2)23-15(21)12(16(22)24-17)10-19-13-7-5-4-6-11(13)8-9-14(20)18-3/h4-7,10,19H,8-9H2,1-3H3,(H,18,20).
What are the key properties of 3-[2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]-N-methylpropanamide?
3-[2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]-N-methylpropanamide has a molecular weight of 332.36 g/mol, XLogP of 1.50, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]-N-methylpropanamide is sourced from PubChem (CID 168537350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).