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

C17H16N2O5 — CID 168541149

IUPAC2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-prop-2-ynylbenzamide
SMILESC#CCNC(=O)c1ccccc1NC=C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C17H16N2O5/c1-4-9-18-14(20)11-7-5-6-8-13(11)19-10-12-15(21)23-17(2,3)24-16(12)22/h1,5-8,10,19H,9H2,2-3H3,(H,18,20)
InChIKeyHEVCGKAEOLFUEY-UHFFFAOYSA-N
MW328.32 g/mol
LogP1.18
Rot. Bonds4

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

2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-prop-2-ynylbenzamide (PubChem CID 168541149) has the molecular formula C17H16N2O5 and a molecular weight of 328.32 g/mol. Its IUPAC name is 2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-prop-2-ynylbenzamide.

Molecular Properties

Compound Name2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-prop-2-ynylbenzamide
PubChem CID168541149
Molecular FormulaC17H16N2O5
Molecular Weight328.32 g/mol
Exact Mass328.11
IUPAC Name2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-prop-2-ynylbenzamide
SMILESC#CCNC(=O)c1ccccc1NC=C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C17H16N2O5/c1-4-9-18-14(20)11-7-5-6-8-13(11)19-10-12-15(21)23-17(2,3)24-16(12)22/h1,5-8,10,19H,9H2,2-3H3,(H,18,20)
InChIKeyHEVCGKAEOLFUEY-UHFFFAOYSA-N
XLogP1.18
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 51.18
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-prop-2-ynylbenzamide?
The IUPAC name of 2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-prop-2-ynylbenzamide (CID 168541149) is 2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-prop-2-ynylbenzamide.
What is the SMILES notation for 2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-prop-2-ynylbenzamide?
The canonical SMILES for 2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-prop-2-ynylbenzamide is C#CCNC(=O)c1ccccc1NC=C1C(=O)OC(C)(C)OC1=O.
What is the InChIKey of 2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-prop-2-ynylbenzamide?
The InChIKey is HEVCGKAEOLFUEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O5/c1-4-9-18-14(20)11-7-5-6-8-13(11)19-10-12-15(21)23-17(2,3)24-16(12)22/h1,5-8,10,19H,9H2,2-3H3,(H,18,20).
What are the key properties of 2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-prop-2-ynylbenzamide?
2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-prop-2-ynylbenzamide has a molecular weight of 328.32 g/mol, XLogP of 1.18, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-prop-2-ynylbenzamide is sourced from PubChem (CID 168541149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).