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

C17H19ClN2O5 — CID 168538298

IUPACN-[2-chloro-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]butanamide
SMILESCCCC(=O)Nc1ccc(NC=C2C(=O)OC(C)(C)OC2=O)cc1Cl
InChIInChI=1S/C17H19ClN2O5/c1-4-5-14(21)20-13-7-6-10(8-12(13)18)19-9-11-15(22)24-17(2,3)25-16(11)23/h6-9,19H,4-5H2,1-3H3,(H,20,21)
InChIKeyYUPOARXESDRLPP-UHFFFAOYSA-N
MW366.80 g/mol
LogP3.21
Rot. Bonds5

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

N-[2-chloro-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]butanamide (PubChem CID 168538298) has the molecular formula C17H19ClN2O5 and a molecular weight of 366.80 g/mol. Its IUPAC name is N-[2-chloro-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]butanamide.

Molecular Properties

Compound NameN-[2-chloro-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]butanamide
PubChem CID168538298
Molecular FormulaC17H19ClN2O5
Molecular Weight366.80 g/mol
Exact Mass366.10
IUPAC NameN-[2-chloro-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]butanamide
SMILESCCCC(=O)Nc1ccc(NC=C2C(=O)OC(C)(C)OC2=O)cc1Cl
InChIInChI=1S/C17H19ClN2O5/c1-4-5-14(21)20-13-7-6-10(8-12(13)18)19-9-11-15(22)24-17(2,3)25-16(11)23/h6-9,19H,4-5H2,1-3H3,(H,20,21)
InChIKeyYUPOARXESDRLPP-UHFFFAOYSA-N
XLogP3.21
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.80
LogP ≤ 53.21
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

2-chloro-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-ethylbenzamide
CID 168537411
N-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methoxyphenyl]-2-methoxyacetamide
CID 168537121
N-[2-chloro-4-(1,2,2-tricyanoethenylamino)phenyl]butanamide
CID 168607949
N-[4-chloro-3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]-2-methoxyacetamide
CID 168537430
N-[2-chloro-4-[2-(dicyanomethylidene)hydrazinyl]phenyl]butanamide
CID 169339175
N-(2-chloro-4-hydroxyphenyl)butanamide
CID 64789093
N-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]acetamide
CID 17189887
N-[2-chloro-4-(2,2-dicyanoethenylamino)phenyl]pentanamide
CID 168543326
N-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-fluorophenyl]propanamide
CID 168538836
5-[[3-chloro-4-(difluoromethoxy)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168539552
N-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]naphthalen-1-yl]acetamide
CID 168537701
5-[(3-chloro-4-ethoxy-5-fluoroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168540964

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]butanamide?
The IUPAC name of N-[2-chloro-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]butanamide (CID 168538298) is N-[2-chloro-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]butanamide.
What is the SMILES notation for N-[2-chloro-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]butanamide?
The canonical SMILES for N-[2-chloro-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]butanamide is CCCC(=O)Nc1ccc(NC=C2C(=O)OC(C)(C)OC2=O)cc1Cl.
What is the InChIKey of N-[2-chloro-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]butanamide?
The InChIKey is YUPOARXESDRLPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O5/c1-4-5-14(21)20-13-7-6-10(8-12(13)18)19-9-11-15(22)24-17(2,3)25-16(11)23/h6-9,19H,4-5H2,1-3H3,(H,20,21).
What are the key properties of N-[2-chloro-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]butanamide?
N-[2-chloro-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]butanamide has a molecular weight of 366.80 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]butanamide is sourced from PubChem (CID 168538298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).