N-benzyl-4-[[5-(4-chloro-3-methylphenoxy)-2-methyl-3-oxopyridazin-4-yl]amino]-N-methylbenzamide

C27H25ClN4O3 — CID 42833640

IUPACN-benzyl-4-[[5-(4-chloro-3-methylphenoxy)-2-methyl-3-oxopyridazin-4-yl]amino]-N-methylbenzamide
SMILESCc1cc(Oc2cnn(C)c(=O)c2Nc2ccc(C(=O)N(C)Cc3ccccc3)cc2)ccc1Cl
InChIInChI=1S/C27H25ClN4O3/c1-18-15-22(13-14-23(18)28)35-24-16-29-32(3)27(34)25(24)30-21-11-9-20(10-12-21)26(33)31(2)17-19-7-5-4-6-8-19/h4-16,30H,17H2,1-3H3
InChIKeyCINHVTQADZJCSC-UHFFFAOYSA-N
MW488.98 g/mol
LogP5.55
Rot. Bonds7

About N-benzyl-4-[[5-(4-chloro-3-methylphenoxy)-2-methyl-3-oxopyridazin-4-yl]amino]-N-methylbenzamide

N-benzyl-4-[[5-(4-chloro-3-methylphenoxy)-2-methyl-3-oxopyridazin-4-yl]amino]-N-methylbenzamide (PubChem CID 42833640) has the molecular formula C27H25ClN4O3 and a molecular weight of 488.98 g/mol. Its IUPAC name is N-benzyl-4-[[5-(4-chloro-3-methylphenoxy)-2-methyl-3-oxopyridazin-4-yl]amino]-N-methylbenzamide.

Molecular Properties

Compound NameN-benzyl-4-[[5-(4-chloro-3-methylphenoxy)-2-methyl-3-oxopyridazin-4-yl]amino]-N-methylbenzamide
PubChem CID42833640
Molecular FormulaC27H25ClN4O3
Molecular Weight488.98 g/mol
Exact Mass488.16
IUPAC NameN-benzyl-4-[[5-(4-chloro-3-methylphenoxy)-2-methyl-3-oxopyridazin-4-yl]amino]-N-methylbenzamide
SMILESCc1cc(Oc2cnn(C)c(=O)c2Nc2ccc(C(=O)N(C)Cc3ccccc3)cc2)ccc1Cl
InChIInChI=1S/C27H25ClN4O3/c1-18-15-22(13-14-23(18)28)35-24-16-29-32(3)27(34)25(24)30-21-11-9-20(10-12-21)26(33)31(2)17-19-7-5-4-6-8-19/h4-16,30H,17H2,1-3H3
InChIKeyCINHVTQADZJCSC-UHFFFAOYSA-N
XLogP5.55
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.98
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-benzyl-4-[[5-(4-chloro-3-methylphenoxy)-2-methyl-3-oxopyridazin-4-yl]amino]-N-methylbenzamide 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-benzyl-4-[[5-(4-chloro-3-methylphenoxy)-2-methyl-3-oxopyridazin-4-yl]amino]-N-methylbenzamide?
The IUPAC name of N-benzyl-4-[[5-(4-chloro-3-methylphenoxy)-2-methyl-3-oxopyridazin-4-yl]amino]-N-methylbenzamide (CID 42833640) is N-benzyl-4-[[5-(4-chloro-3-methylphenoxy)-2-methyl-3-oxopyridazin-4-yl]amino]-N-methylbenzamide.
What is the SMILES notation for N-benzyl-4-[[5-(4-chloro-3-methylphenoxy)-2-methyl-3-oxopyridazin-4-yl]amino]-N-methylbenzamide?
The canonical SMILES for N-benzyl-4-[[5-(4-chloro-3-methylphenoxy)-2-methyl-3-oxopyridazin-4-yl]amino]-N-methylbenzamide is Cc1cc(Oc2cnn(C)c(=O)c2Nc2ccc(C(=O)N(C)Cc3ccccc3)cc2)ccc1Cl.
What is the InChIKey of N-benzyl-4-[[5-(4-chloro-3-methylphenoxy)-2-methyl-3-oxopyridazin-4-yl]amino]-N-methylbenzamide?
The InChIKey is CINHVTQADZJCSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN4O3/c1-18-15-22(13-14-23(18)28)35-24-16-29-32(3)27(34)25(24)30-21-11-9-20(10-12-21)26(33)31(2)17-19-7-5-4-6-8-19/h4-16,30H,17H2,1-3H3.
What are the key properties of N-benzyl-4-[[5-(4-chloro-3-methylphenoxy)-2-methyl-3-oxopyridazin-4-yl]amino]-N-methylbenzamide?
N-benzyl-4-[[5-(4-chloro-3-methylphenoxy)-2-methyl-3-oxopyridazin-4-yl]amino]-N-methylbenzamide has a molecular weight of 488.98 g/mol, XLogP of 5.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[[5-(4-chloro-3-methylphenoxy)-2-methyl-3-oxopyridazin-4-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 42833640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).