3,4-dichloro-N-[(Z)-[4-[(6-methyl-2-pyridinyl)amino]-4-oxobutan-2-ylidene]amino]benzamide

C17H16Cl2N4O2 — CID 6303446

IUPAC3,4-dichloro-N-[(Z)-[4-[(6-methyl-2-pyridinyl)amino]-4-oxobutan-2-ylidene]amino]benzamide
SMILESC/C(CC(=O)Nc1cccc(C)n1)=N/NC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H16Cl2N4O2/c1-10-4-3-5-15(20-10)21-16(24)8-11(2)22-23-17(25)12-6-7-13(18)14(19)9-12/h3-7,9H,8H2,1-2H3,(H,23,25)(H,20,21,24)/b22-11-
InChIKeyBCOOSWOEPNKRLR-JJFYIABZSA-N
MW379.25 g/mol
LogP3.83
Rot. Bonds5

About 3,4-dichloro-N-[(Z)-[4-[(6-methyl-2-pyridinyl)amino]-4-oxobutan-2-ylidene]amino]benzamide

3,4-dichloro-N-[(Z)-[4-[(6-methyl-2-pyridinyl)amino]-4-oxobutan-2-ylidene]amino]benzamide (PubChem CID 6303446) has the molecular formula C17H16Cl2N4O2 and a molecular weight of 379.25 g/mol. Its IUPAC name is 3,4-dichloro-N-[(Z)-[4-[(6-methyl-2-pyridinyl)amino]-4-oxobutan-2-ylidene]amino]benzamide.

Molecular Properties

Compound Name3,4-dichloro-N-[(Z)-[4-[(6-methyl-2-pyridinyl)amino]-4-oxobutan-2-ylidene]amino]benzamide
PubChem CID6303446
Molecular FormulaC17H16Cl2N4O2
Molecular Weight379.25 g/mol
Exact Mass378.07
IUPAC Name3,4-dichloro-N-[(Z)-[4-[(6-methyl-2-pyridinyl)amino]-4-oxobutan-2-ylidene]amino]benzamide
SMILESC/C(CC(=O)Nc1cccc(C)n1)=N/NC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H16Cl2N4O2/c1-10-4-3-5-15(20-10)21-16(24)8-11(2)22-23-17(25)12-6-7-13(18)14(19)9-12/h3-7,9H,8H2,1-2H3,(H,23,25)(H,20,21,24)/b22-11-
InChIKeyBCOOSWOEPNKRLR-JJFYIABZSA-N
XLogP3.83
TPSA83.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.25
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-bromo-N-[[4-(3,4-dichloroanilino)-4-oxobutan-2-ylidene]amino]benzamide
CID 603233
3-chloro-N-(6-methyl-2-pyridinyl)-4-nitrobenzamide
CID 82780242
3-chloro-N-[(Z)-[4-(2,3-dimethylanilino)-4-oxobutan-2-ylidene]amino]benzamide
CID 6281932
3-chloro-4-(3-hydroxyprop-1-ynyl)-N-(6-methyl-2-pyridinyl)benzamide
CID 81290259
4-chloro-6-methyl-N-(6-methyl-2-pyridinyl)pyridine-3-carboxamide
CID 81225554
4-acetamido-N-[[4-(4-acetamidoanilino)-4-oxobutan-2-ylidene]amino]benzamide
CID 5029798
3-chloro-4-nitro-N-[(E)-[4-(3-nitroanilino)-4-oxobutan-2-ylidene]amino]benzamide
CID 46501899
3,4-dimethoxy-N-[[4-oxo-4-(pyridin-2-ylamino)butan-2-ylidene]amino]benzamide
CID 3101285
3-chloro-N-[(Z)-[4-(naphthalen-2-ylamino)-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide
CID 98155821
4-iodo-N-[[4-oxo-4-(pyridin-2-ylamino)butan-2-ylidene]amino]benzamide
CID 3101281
3,4-dichloro-N-[[1-(3,4-dichlorophenyl)-2-nitrosoethylidene]amino]benzamide
CID 91446441
4-acetamido-N-[(E)-[4-(2,4-dichloroanilino)-4-oxobutan-2-ylidene]amino]benzamide
CID 43834230

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[(Z)-[4-[(6-methyl-2-pyridinyl)amino]-4-oxobutan-2-ylidene]amino]benzamide?
The IUPAC name of 3,4-dichloro-N-[(Z)-[4-[(6-methyl-2-pyridinyl)amino]-4-oxobutan-2-ylidene]amino]benzamide (CID 6303446) is 3,4-dichloro-N-[(Z)-[4-[(6-methyl-2-pyridinyl)amino]-4-oxobutan-2-ylidene]amino]benzamide.
What is the SMILES notation for 3,4-dichloro-N-[(Z)-[4-[(6-methyl-2-pyridinyl)amino]-4-oxobutan-2-ylidene]amino]benzamide?
The canonical SMILES for 3,4-dichloro-N-[(Z)-[4-[(6-methyl-2-pyridinyl)amino]-4-oxobutan-2-ylidene]amino]benzamide is C/C(CC(=O)Nc1cccc(C)n1)=N/NC(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3,4-dichloro-N-[(Z)-[4-[(6-methyl-2-pyridinyl)amino]-4-oxobutan-2-ylidene]amino]benzamide?
The InChIKey is BCOOSWOEPNKRLR-JJFYIABZSA-N. The full InChI is InChI=1S/C17H16Cl2N4O2/c1-10-4-3-5-15(20-10)21-16(24)8-11(2)22-23-17(25)12-6-7-13(18)14(19)9-12/h3-7,9H,8H2,1-2H3,(H,23,25)(H,20,21,24)/b22-11-.
What are the key properties of 3,4-dichloro-N-[(Z)-[4-[(6-methyl-2-pyridinyl)amino]-4-oxobutan-2-ylidene]amino]benzamide?
3,4-dichloro-N-[(Z)-[4-[(6-methyl-2-pyridinyl)amino]-4-oxobutan-2-ylidene]amino]benzamide has a molecular weight of 379.25 g/mol, XLogP of 3.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[(Z)-[4-[(6-methyl-2-pyridinyl)amino]-4-oxobutan-2-ylidene]amino]benzamide is sourced from PubChem (CID 6303446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).