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

C16H18N2O6 — CID 168537145

IUPACethyl N-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]carbamate
SMILESCCOC(=O)Nc1ccc(NC=C2C(=O)OC(C)(C)OC2=O)cc1
InChIInChI=1S/C16H18N2O6/c1-4-22-15(21)18-11-7-5-10(6-8-11)17-9-12-13(19)23-16(2,3)24-14(12)20/h5-9,17H,4H2,1-3H3,(H,18,21)
InChIKeyRRXWYSSLKHIUQV-UHFFFAOYSA-N
MW334.33 g/mol
LogP2.39
Rot. Bonds4

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

ethyl N-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]carbamate (PubChem CID 168537145) has the molecular formula C16H18N2O6 and a molecular weight of 334.33 g/mol. Its IUPAC name is ethyl N-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]carbamate.

Molecular Properties

Compound Nameethyl N-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]carbamate
PubChem CID168537145
Molecular FormulaC16H18N2O6
Molecular Weight334.33 g/mol
Exact Mass334.12
IUPAC Nameethyl N-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]carbamate
SMILESCCOC(=O)Nc1ccc(NC=C2C(=O)OC(C)(C)OC2=O)cc1
InChIInChI=1S/C16H18N2O6/c1-4-22-15(21)18-11-7-5-10(6-8-11)17-9-12-13(19)23-16(2,3)24-14(12)20/h5-9,17H,4H2,1-3H3,(H,18,21)
InChIKeyRRXWYSSLKHIUQV-UHFFFAOYSA-N
XLogP2.39
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Related Compounds

ethyl 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methoxybenzoate
CID 58880262
4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-ethylbenzamide
CID 17234429
2,2-dimethyl-1,3-dioxane-4,6-dione;ethyl 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate;ethyl 4-iodobenzoate
CID 157265289
4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N,N-dimethylbenzamide
CID 17231252
2,2-dimethyl-5-[[4-(4-phenylphenyl)anilino]methylidene]-1,3-dioxane-4,6-dione
CID 168537073
ethyl 3-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-5-methylbenzoate
CID 168538228
2,2-dimethyl-5-[[4-[(4-methylphenyl)methoxy]anilino]methylidene]-1,3-dioxane-4,6-dione
CID 168539588
N-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methoxyphenyl]acetamide
CID 168537431
methyl 3-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]-2-phenylprop-2-enoate
CID 168538095
2,2-dimethyl-5-[(4-phenyldiazenylanilino)methylidene]-1,3-dioxane-4,6-dione
CID 17138504
5-[(3,5-dimethylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 17138409
2,2-dimethyl-5-[[4-(2,2,2-trifluoroethoxy)anilino]methylidene]-1,3-dioxane-4,6-dione
CID 168539169

Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]carbamate?
The IUPAC name of ethyl N-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]carbamate (CID 168537145) is ethyl N-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]carbamate.
What is the SMILES notation for ethyl N-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]carbamate?
The canonical SMILES for ethyl N-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]carbamate is CCOC(=O)Nc1ccc(NC=C2C(=O)OC(C)(C)OC2=O)cc1.
What is the InChIKey of ethyl N-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]carbamate?
The InChIKey is RRXWYSSLKHIUQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O6/c1-4-22-15(21)18-11-7-5-10(6-8-11)17-9-12-13(19)23-16(2,3)24-14(12)20/h5-9,17H,4H2,1-3H3,(H,18,21).
What are the key properties of ethyl N-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]carbamate?
ethyl N-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]carbamate has a molecular weight of 334.33 g/mol, XLogP of 2.39, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]carbamate is sourced from PubChem (CID 168537145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).