3,4-dichloro-N-[2-[[3-(3,6-dioxo-1H-pyridazin-2-yl)benzoyl]amino]ethyl]benzamide

C20H16Cl2N4O4 — CID 86873544

IUPAC3,4-dichloro-N-[2-[[3-(3,6-dioxo-1H-pyridazin-2-yl)benzoyl]amino]ethyl]benzamide
SMILESO=C(NCCNC(=O)c1ccc(Cl)c(Cl)c1)c1cccc(-n2[nH]c(=O)ccc2=O)c1
InChIInChI=1S/C20H16Cl2N4O4/c21-15-5-4-13(11-16(15)22)20(30)24-9-8-23-19(29)12-2-1-3-14(10-12)26-18(28)7-6-17(27)25-26/h1-7,10-11H,8-9H2,(H,23,29)(H,24,30)(H,25,27)
InChIKeyXZWKVAZJYMOLKT-UHFFFAOYSA-N
MW447.28 g/mol
LogP1.99
Rot. Bonds6

About 3,4-dichloro-N-[2-[[3-(3,6-dioxo-1H-pyridazin-2-yl)benzoyl]amino]ethyl]benzamide

3,4-dichloro-N-[2-[[3-(3,6-dioxo-1H-pyridazin-2-yl)benzoyl]amino]ethyl]benzamide (PubChem CID 86873544) has the molecular formula C20H16Cl2N4O4 and a molecular weight of 447.28 g/mol. Its IUPAC name is 3,4-dichloro-N-[2-[[3-(3,6-dioxo-1H-pyridazin-2-yl)benzoyl]amino]ethyl]benzamide.

Molecular Properties

Compound Name3,4-dichloro-N-[2-[[3-(3,6-dioxo-1H-pyridazin-2-yl)benzoyl]amino]ethyl]benzamide
PubChem CID86873544
Molecular FormulaC20H16Cl2N4O4
Molecular Weight447.28 g/mol
Exact Mass446.05
IUPAC Name3,4-dichloro-N-[2-[[3-(3,6-dioxo-1H-pyridazin-2-yl)benzoyl]amino]ethyl]benzamide
SMILESO=C(NCCNC(=O)c1ccc(Cl)c(Cl)c1)c1cccc(-n2[nH]c(=O)ccc2=O)c1
InChIInChI=1S/C20H16Cl2N4O4/c21-15-5-4-13(11-16(15)22)20(30)24-9-8-23-19(29)12-2-1-3-14(10-12)26-18(28)7-6-17(27)25-26/h1-7,10-11H,8-9H2,(H,23,29)(H,24,30)(H,25,27)
InChIKeyXZWKVAZJYMOLKT-UHFFFAOYSA-N
XLogP1.99
TPSA113.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.28
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3,4-dichloro-N-[2-[[3-(3,6-dioxo-1H-pyridazin-2-yl)benzoyl]amino]ethyl]benzamide with MolForge

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

Launch Full Analysis

Related Compounds

3,4-dichloro-N-{(1R,2S)-2-[4-(2-oxo-2H-pyridin-1-yl)-benzoylamino]-cyclopentyl}-benzamide
CID 44432510
3-[(3,4-Dichlorobenzoyl)amino]-4-[[4-(2-oxo-1-pyridinyl)benzoyl]amino]benzamide
CID 122187967
(3,4-Dichlorophenyl)-(4-phenylpiperazin-1-yl)methanone
CID 679013
(3,4-Dichlorophenyl)-[4-[[[3-(dimethylamino)phenyl]methylamino]methyl]piperidin-1-yl]methanone
CID 10598204
3-Amino-N-{(E)-4-[4-(2,3-dichloro-phenyl)-piperazin-1-yl]-but-2-enyl}-benzamide
CID 11316078
4-Chloro-N-{4-[4-(2,3-dichloro-phenyl)-piperazin-1-yl]-but-2-enyl}-benzamide
CID 11442000
3-Chloro-N-{4-[4-(2,3-dichloro-phenyl)-piperazin-1-yl]-but-2-enyl}-benzamide
CID 11487464
3-Chloro-N-[2-(4-phenyl-piperazin-1-yl)-ethyl]-benzamide
CID 24747979
4-chloro-N-[3-(piperidine-1-carbonyl)phenyl]benzamide
CID 2906314
N-[1-[2-[3-(aminomethyl)anilino]-2-oxoethyl]-2-oxoazepan-3-yl]-4-(3,4-dichlorophenyl)benzamide
CID 22945969
N-[6-(2-aminoanilino)-6-oxohexyl]-3,4-dichlorobenzamide
CID 60207613
N-cyclohexyl-1-[[3-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]piperidine-4-carboxamide
CID 72705599

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[2-[[3-(3,6-dioxo-1H-pyridazin-2-yl)benzoyl]amino]ethyl]benzamide?
The IUPAC name of 3,4-dichloro-N-[2-[[3-(3,6-dioxo-1H-pyridazin-2-yl)benzoyl]amino]ethyl]benzamide (CID 86873544) is 3,4-dichloro-N-[2-[[3-(3,6-dioxo-1H-pyridazin-2-yl)benzoyl]amino]ethyl]benzamide.
What is the SMILES notation for 3,4-dichloro-N-[2-[[3-(3,6-dioxo-1H-pyridazin-2-yl)benzoyl]amino]ethyl]benzamide?
The canonical SMILES for 3,4-dichloro-N-[2-[[3-(3,6-dioxo-1H-pyridazin-2-yl)benzoyl]amino]ethyl]benzamide is O=C(NCCNC(=O)c1ccc(Cl)c(Cl)c1)c1cccc(-n2[nH]c(=O)ccc2=O)c1.
What is the InChIKey of 3,4-dichloro-N-[2-[[3-(3,6-dioxo-1H-pyridazin-2-yl)benzoyl]amino]ethyl]benzamide?
The InChIKey is XZWKVAZJYMOLKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2N4O4/c21-15-5-4-13(11-16(15)22)20(30)24-9-8-23-19(29)12-2-1-3-14(10-12)26-18(28)7-6-17(27)25-26/h1-7,10-11H,8-9H2,(H,23,29)(H,24,30)(H,25,27).
What are the key properties of 3,4-dichloro-N-[2-[[3-(3,6-dioxo-1H-pyridazin-2-yl)benzoyl]amino]ethyl]benzamide?
3,4-dichloro-N-[2-[[3-(3,6-dioxo-1H-pyridazin-2-yl)benzoyl]amino]ethyl]benzamide has a molecular weight of 447.28 g/mol, XLogP of 1.99, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[2-[[3-(3,6-dioxo-1H-pyridazin-2-yl)benzoyl]amino]ethyl]benzamide is sourced from PubChem (CID 86873544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).