N-(3,5-dichlorophenyl)-N-ethyl-4,7-dioxo-2-piperidin-4-yl-1,3-dioxepine-2-carboxamide

C19H20Cl2N2O5 — CID 141256645

IUPACN-(3,5-dichlorophenyl)-N-ethyl-4,7-dioxo-2-piperidin-4-yl-1,3-dioxepine-2-carboxamide
SMILESCCN(C(=O)C1(C2CCNCC2)OC(=O)C=CC(=O)O1)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C19H20Cl2N2O5/c1-2-23(15-10-13(20)9-14(21)11-15)18(26)19(12-5-7-22-8-6-12)27-16(24)3-4-17(25)28-19/h3-4,9-12,22H,2,5-8H2,1H3
InChIKeyKWMFWHYTIVQWBS-UHFFFAOYSA-N
MW427.28 g/mol
LogP2.70
Rot. Bonds4

About N-(3,5-dichlorophenyl)-N-ethyl-4,7-dioxo-2-piperidin-4-yl-1,3-dioxepine-2-carboxamide

N-(3,5-dichlorophenyl)-N-ethyl-4,7-dioxo-2-piperidin-4-yl-1,3-dioxepine-2-carboxamide (PubChem CID 141256645) has the molecular formula C19H20Cl2N2O5 and a molecular weight of 427.28 g/mol. Its IUPAC name is N-(3,5-dichlorophenyl)-N-ethyl-4,7-dioxo-2-piperidin-4-yl-1,3-dioxepine-2-carboxamide.

Molecular Properties

Compound NameN-(3,5-dichlorophenyl)-N-ethyl-4,7-dioxo-2-piperidin-4-yl-1,3-dioxepine-2-carboxamide
PubChem CID141256645
Molecular FormulaC19H20Cl2N2O5
Molecular Weight427.28 g/mol
Exact Mass426.07
IUPAC NameN-(3,5-dichlorophenyl)-N-ethyl-4,7-dioxo-2-piperidin-4-yl-1,3-dioxepine-2-carboxamide
SMILESCCN(C(=O)C1(C2CCNCC2)OC(=O)C=CC(=O)O1)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C19H20Cl2N2O5/c1-2-23(15-10-13(20)9-14(21)11-15)18(26)19(12-5-7-22-8-6-12)27-16(24)3-4-17(25)28-19/h3-4,9-12,22H,2,5-8H2,1H3
InChIKeyKWMFWHYTIVQWBS-UHFFFAOYSA-N
XLogP2.70
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.28
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(3,5-dichlorophenyl)-N-ethyl-4,7-dioxo-2-piperidin-4-yl-1,3-dioxepine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dichlorophenyl)-N-ethyl-4,7-dioxo-2-piperidin-4-yl-1,3-dioxepine-2-carboxamide?
The IUPAC name of N-(3,5-dichlorophenyl)-N-ethyl-4,7-dioxo-2-piperidin-4-yl-1,3-dioxepine-2-carboxamide (CID 141256645) is N-(3,5-dichlorophenyl)-N-ethyl-4,7-dioxo-2-piperidin-4-yl-1,3-dioxepine-2-carboxamide.
What is the SMILES notation for N-(3,5-dichlorophenyl)-N-ethyl-4,7-dioxo-2-piperidin-4-yl-1,3-dioxepine-2-carboxamide?
The canonical SMILES for N-(3,5-dichlorophenyl)-N-ethyl-4,7-dioxo-2-piperidin-4-yl-1,3-dioxepine-2-carboxamide is CCN(C(=O)C1(C2CCNCC2)OC(=O)C=CC(=O)O1)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of N-(3,5-dichlorophenyl)-N-ethyl-4,7-dioxo-2-piperidin-4-yl-1,3-dioxepine-2-carboxamide?
The InChIKey is KWMFWHYTIVQWBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2N2O5/c1-2-23(15-10-13(20)9-14(21)11-15)18(26)19(12-5-7-22-8-6-12)27-16(24)3-4-17(25)28-19/h3-4,9-12,22H,2,5-8H2,1H3.
What are the key properties of N-(3,5-dichlorophenyl)-N-ethyl-4,7-dioxo-2-piperidin-4-yl-1,3-dioxepine-2-carboxamide?
N-(3,5-dichlorophenyl)-N-ethyl-4,7-dioxo-2-piperidin-4-yl-1,3-dioxepine-2-carboxamide has a molecular weight of 427.28 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dichlorophenyl)-N-ethyl-4,7-dioxo-2-piperidin-4-yl-1,3-dioxepine-2-carboxamide is sourced from PubChem (CID 141256645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).