methyl 5-[[2-[[1-[(2,4-dichlorophenyl)methyl]cyclobutyl]amino]-2-oxoacetyl]amino]-2-methylpyridine-3-carboxylate

C21H21Cl2N3O4 — CID 166332606

IUPACmethyl 5-[[2-[[1-[(2,4-dichlorophenyl)methyl]cyclobutyl]amino]-2-oxoacetyl]amino]-2-methylpyridine-3-carboxylate
SMILESCOC(=O)c1cc(NC(=O)C(=O)NC2(Cc3ccc(Cl)cc3Cl)CCC2)cnc1C
InChIInChI=1S/C21H21Cl2N3O4/c1-12-16(20(29)30-2)9-15(11-24-12)25-18(27)19(28)26-21(6-3-7-21)10-13-4-5-14(22)8-17(13)23/h4-5,8-9,11H,3,6-7,10H2,1-2H3,(H,25,27)(H,26,28)
InChIKeySDIDFZQJBINXBQ-UHFFFAOYSA-N
MW450.32 g/mol
LogP3.70
Rot. Bonds5

About methyl 5-[[2-[[1-[(2,4-dichlorophenyl)methyl]cyclobutyl]amino]-2-oxoacetyl]amino]-2-methylpyridine-3-carboxylate

methyl 5-[[2-[[1-[(2,4-dichlorophenyl)methyl]cyclobutyl]amino]-2-oxoacetyl]amino]-2-methylpyridine-3-carboxylate (PubChem CID 166332606) has the molecular formula C21H21Cl2N3O4 and a molecular weight of 450.32 g/mol. Its IUPAC name is methyl 5-[[2-[[1-[(2,4-dichlorophenyl)methyl]cyclobutyl]amino]-2-oxoacetyl]amino]-2-methylpyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[2-[[1-[(2,4-dichlorophenyl)methyl]cyclobutyl]amino]-2-oxoacetyl]amino]-2-methylpyridine-3-carboxylate
PubChem CID166332606
Molecular FormulaC21H21Cl2N3O4
Molecular Weight450.32 g/mol
Exact Mass449.09
IUPAC Namemethyl 5-[[2-[[1-[(2,4-dichlorophenyl)methyl]cyclobutyl]amino]-2-oxoacetyl]amino]-2-methylpyridine-3-carboxylate
SMILESCOC(=O)c1cc(NC(=O)C(=O)NC2(Cc3ccc(Cl)cc3Cl)CCC2)cnc1C
InChIInChI=1S/C21H21Cl2N3O4/c1-12-16(20(29)30-2)9-15(11-24-12)25-18(27)19(28)26-21(6-3-7-21)10-13-4-5-14(22)8-17(13)23/h4-5,8-9,11H,3,6-7,10H2,1-2H3,(H,25,27)(H,26,28)
InChIKeySDIDFZQJBINXBQ-UHFFFAOYSA-N
XLogP3.70
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.32
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 5-[[2-[[1-[(2,4-dichlorophenyl)methyl]cyclobutyl]amino]-2-oxoacetyl]amino]-2-methylpyridine-3-carboxylate with MolForge

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Related Compounds

methyl 5-[[2-[[1-[(2,4-dichlorophenyl)methyl]cyclobutyl]amino]-2-oxoacetyl]amino]-1-methylpyrazole-4-carboxylate
CID 166332702
methyl 3-[4-[[2-[[1-[(2,4-dichlorophenyl)methyl]cyclobutyl]amino]-2-oxoacetyl]amino]phenyl]propanoate
CID 167764169
N'-[1-[(2,4-dichlorophenyl)methyl]cyclobutyl]-N-[2-(dimethylcarbamoyl)-4-pyridinyl]oxamide
CID 166332692
methyl 6-[[1-[(2,4-dichlorophenyl)methyl]cyclobutyl]carbamoyl]-4-methoxypyridine-2-carboxylate
CID 166332647
N'-[1-[(2,4-dichlorophenyl)methyl]cyclobutyl]-N-pyrazolo[1,5-a]pyrimidin-3-yloxamide
CID 167870668
N'-[1-[(2,4-dichlorophenyl)methyl]cyclobutyl]-N-(1-methyl-3-phenylpyrazol-4-yl)oxamide
CID 166332599
2-(6-chloropyrazin-2-yl)oxy-N-[1-[(2,4-dichlorophenyl)methyl]cyclobutyl]acetamide
CID 166332649
N-[4-[[1-[(2,4-dichlorophenyl)methyl]cyclobutyl]amino]-4-oxobutyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 166332630
N'-[1-[(2,4-dichlorophenyl)methyl]cyclobutyl]-N-[2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]oxamide
CID 167981612
methyl 4-amino-2-[(2,4-dichlorophenyl)methyl]pyrimidine-5-carboxylate
CID 116646746
N-[1-[(2,4-dichlorophenyl)methyl]cyclobutyl]-3-oxo-1H-2-benzofuran-1-carboxamide
CID 166332653
methyl 5-[(2,4-dichlorophenyl)methylamino]-2-fluorobenzoate
CID 43715392

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[2-[[1-[(2,4-dichlorophenyl)methyl]cyclobutyl]amino]-2-oxoacetyl]amino]-2-methylpyridine-3-carboxylate?
The IUPAC name of methyl 5-[[2-[[1-[(2,4-dichlorophenyl)methyl]cyclobutyl]amino]-2-oxoacetyl]amino]-2-methylpyridine-3-carboxylate (CID 166332606) is methyl 5-[[2-[[1-[(2,4-dichlorophenyl)methyl]cyclobutyl]amino]-2-oxoacetyl]amino]-2-methylpyridine-3-carboxylate.
What is the SMILES notation for methyl 5-[[2-[[1-[(2,4-dichlorophenyl)methyl]cyclobutyl]amino]-2-oxoacetyl]amino]-2-methylpyridine-3-carboxylate?
The canonical SMILES for methyl 5-[[2-[[1-[(2,4-dichlorophenyl)methyl]cyclobutyl]amino]-2-oxoacetyl]amino]-2-methylpyridine-3-carboxylate is COC(=O)c1cc(NC(=O)C(=O)NC2(Cc3ccc(Cl)cc3Cl)CCC2)cnc1C.
What is the InChIKey of methyl 5-[[2-[[1-[(2,4-dichlorophenyl)methyl]cyclobutyl]amino]-2-oxoacetyl]amino]-2-methylpyridine-3-carboxylate?
The InChIKey is SDIDFZQJBINXBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N3O4/c1-12-16(20(29)30-2)9-15(11-24-12)25-18(27)19(28)26-21(6-3-7-21)10-13-4-5-14(22)8-17(13)23/h4-5,8-9,11H,3,6-7,10H2,1-2H3,(H,25,27)(H,26,28).
What are the key properties of methyl 5-[[2-[[1-[(2,4-dichlorophenyl)methyl]cyclobutyl]amino]-2-oxoacetyl]amino]-2-methylpyridine-3-carboxylate?
methyl 5-[[2-[[1-[(2,4-dichlorophenyl)methyl]cyclobutyl]amino]-2-oxoacetyl]amino]-2-methylpyridine-3-carboxylate has a molecular weight of 450.32 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[2-[[1-[(2,4-dichlorophenyl)methyl]cyclobutyl]amino]-2-oxoacetyl]amino]-2-methylpyridine-3-carboxylate is sourced from PubChem (CID 166332606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).