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

C16H17ClN2O5 — CID 168537411

IUPAC2-chloro-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-ethylbenzamide
SMILESCCNC(=O)c1ccc(NC=C2C(=O)OC(C)(C)OC2=O)cc1Cl
InChIInChI=1S/C16H17ClN2O5/c1-4-18-13(20)10-6-5-9(7-12(10)17)19-8-11-14(21)23-16(2,3)24-15(11)22/h5-8,19H,4H2,1-3H3,(H,18,20)
InChIKeyWHNAHECZFHMWDP-UHFFFAOYSA-N
MW352.77 g/mol
LogP2.22
Rot. Bonds4

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

2-chloro-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-ethylbenzamide (PubChem CID 168537411) has the molecular formula C16H17ClN2O5 and a molecular weight of 352.77 g/mol. Its IUPAC name is 2-chloro-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-ethylbenzamide.

Molecular Properties

Compound Name2-chloro-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-ethylbenzamide
PubChem CID168537411
Molecular FormulaC16H17ClN2O5
Molecular Weight352.77 g/mol
Exact Mass352.08
IUPAC Name2-chloro-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-ethylbenzamide
SMILESCCNC(=O)c1ccc(NC=C2C(=O)OC(C)(C)OC2=O)cc1Cl
InChIInChI=1S/C16H17ClN2O5/c1-4-18-13(20)10-6-5-9(7-12(10)17)19-8-11-14(21)23-16(2,3)24-15(11)22/h5-8,19H,4H2,1-3H3,(H,18,20)
InChIKeyWHNAHECZFHMWDP-UHFFFAOYSA-N
XLogP2.22
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.77
LogP ≤ 52.22
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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Related Compounds

4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-ethylbenzamide
CID 17234429
2,2-dimethyl-5-[(3,4,5-trichloroanilino)methylidene]-1,3-dioxane-4,6-dione
CID 168536672
5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-hydroxybenzoic acid
CID 168511855
5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-fluoro-N-methylbenzamide
CID 168537731
5-[[3-chloro-4-(difluoromethoxy)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168539552
5-[(3-chloro-4-cyclopentyloxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168539123
ethyl N-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]carbamate
CID 168537145
N-benzyl-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzamide
CID 28640025
5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methoxy-N,N-dimethylbenzamide
CID 168537487
5-[[3-(3,4-dichlorophenyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168538500
4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-(furan-2-ylmethyl)benzamide
CID 28638493
2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-prop-2-ynylbenzamide
CID 168541149

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-ethylbenzamide?
The IUPAC name of 2-chloro-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-ethylbenzamide (CID 168537411) is 2-chloro-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-ethylbenzamide.
What is the SMILES notation for 2-chloro-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-ethylbenzamide?
The canonical SMILES for 2-chloro-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-ethylbenzamide is CCNC(=O)c1ccc(NC=C2C(=O)OC(C)(C)OC2=O)cc1Cl.
What is the InChIKey of 2-chloro-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-ethylbenzamide?
The InChIKey is WHNAHECZFHMWDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O5/c1-4-18-13(20)10-6-5-9(7-12(10)17)19-8-11-14(21)23-16(2,3)24-15(11)22/h5-8,19H,4H2,1-3H3,(H,18,20).
What are the key properties of 2-chloro-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-ethylbenzamide?
2-chloro-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-ethylbenzamide has a molecular weight of 352.77 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-ethylbenzamide is sourced from PubChem (CID 168537411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).