methyl 3-[4-[[2-[[1-[(2,4-dichlorophenyl)methyl]cyclobutyl]amino]-2-oxoacetyl]amino]phenyl]propanoate

C23H24Cl2N2O4 — CID 167764169

IUPACmethyl 3-[4-[[2-[[1-[(2,4-dichlorophenyl)methyl]cyclobutyl]amino]-2-oxoacetyl]amino]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(NC(=O)C(=O)NC2(Cc3ccc(Cl)cc3Cl)CCC2)cc1
InChIInChI=1S/C23H24Cl2N2O4/c1-31-20(28)10-5-15-3-8-18(9-4-15)26-21(29)22(30)27-23(11-2-12-23)14-16-6-7-17(24)13-19(16)25/h3-4,6-9,13H,2,5,10-12,14H2,1H3,(H,26,29)(H,27,30)
InChIKeyGWNHVSWDQRLVIV-UHFFFAOYSA-N
MW463.36 g/mol
LogP4.32
Rot. Bonds7

About methyl 3-[4-[[2-[[1-[(2,4-dichlorophenyl)methyl]cyclobutyl]amino]-2-oxoacetyl]amino]phenyl]propanoate

methyl 3-[4-[[2-[[1-[(2,4-dichlorophenyl)methyl]cyclobutyl]amino]-2-oxoacetyl]amino]phenyl]propanoate (PubChem CID 167764169) has the molecular formula C23H24Cl2N2O4 and a molecular weight of 463.36 g/mol. Its IUPAC name is methyl 3-[4-[[2-[[1-[(2,4-dichlorophenyl)methyl]cyclobutyl]amino]-2-oxoacetyl]amino]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[[2-[[1-[(2,4-dichlorophenyl)methyl]cyclobutyl]amino]-2-oxoacetyl]amino]phenyl]propanoate
PubChem CID167764169
Molecular FormulaC23H24Cl2N2O4
Molecular Weight463.36 g/mol
Exact Mass462.11
IUPAC Namemethyl 3-[4-[[2-[[1-[(2,4-dichlorophenyl)methyl]cyclobutyl]amino]-2-oxoacetyl]amino]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(NC(=O)C(=O)NC2(Cc3ccc(Cl)cc3Cl)CCC2)cc1
InChIInChI=1S/C23H24Cl2N2O4/c1-31-20(28)10-5-15-3-8-18(9-4-15)26-21(29)22(30)27-23(11-2-12-23)14-16-6-7-17(24)13-19(16)25/h3-4,6-9,13H,2,5,10-12,14H2,1H3,(H,26,29)(H,27,30)
InChIKeyGWNHVSWDQRLVIV-UHFFFAOYSA-N
XLogP4.32
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.36
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 3-[4-[[2-[[1-[(2,4-dichlorophenyl)methyl]cyclobutyl]amino]-2-oxoacetyl]amino]phenyl]propanoate with MolForge

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Related Compounds

methyl 5-[[2-[[1-[(2,4-dichlorophenyl)methyl]cyclobutyl]amino]-2-oxoacetyl]amino]-2-methylpyridine-3-carboxylate
CID 166332606
N'-[1-[(2,4-dichlorophenyl)methyl]cyclobutyl]-N-[2-(dimethylcarbamoyl)-4-pyridinyl]oxamide
CID 166332692
methyl 5-[[2-[[1-[(2,4-dichlorophenyl)methyl]cyclobutyl]amino]-2-oxoacetyl]amino]-1-methylpyrazole-4-carboxylate
CID 166332702
N'-[1-[(2,4-dichlorophenyl)methyl]cyclobutyl]-N-(1-methyl-3-phenylpyrazol-4-yl)oxamide
CID 166332599
N'-[1-[(2,4-dichlorophenyl)methyl]cyclobutyl]-N-pyrazolo[1,5-a]pyrimidin-3-yloxamide
CID 167870668
methyl 6-[[1-[(2,4-dichlorophenyl)methyl]cyclobutyl]carbamoyl]-4-methoxypyridine-2-carboxylate
CID 166332647
1-[(2,4-dichlorophenyl)methyl]-3-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]urea
CID 60576943
N'-[1-[(2,4-dichlorophenyl)methyl]cyclobutyl]-N-[2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]oxamide
CID 167981612
methyl 3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate;hydrochloride
CID 141060915
(4-acetamidophenyl) 3-(4-chlorophenyl)propanoate
CID 51277629
methyl 3-(4-chloro-2-fluorophenyl)propanoate
CID 91755213
3-[2-(2,4-dichlorophenyl)ethylamino]-N-(4-ethylphenyl)propanamide
CID 109033457

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[[2-[[1-[(2,4-dichlorophenyl)methyl]cyclobutyl]amino]-2-oxoacetyl]amino]phenyl]propanoate?
The IUPAC name of methyl 3-[4-[[2-[[1-[(2,4-dichlorophenyl)methyl]cyclobutyl]amino]-2-oxoacetyl]amino]phenyl]propanoate (CID 167764169) is methyl 3-[4-[[2-[[1-[(2,4-dichlorophenyl)methyl]cyclobutyl]amino]-2-oxoacetyl]amino]phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-[[2-[[1-[(2,4-dichlorophenyl)methyl]cyclobutyl]amino]-2-oxoacetyl]amino]phenyl]propanoate?
The canonical SMILES for methyl 3-[4-[[2-[[1-[(2,4-dichlorophenyl)methyl]cyclobutyl]amino]-2-oxoacetyl]amino]phenyl]propanoate is COC(=O)CCc1ccc(NC(=O)C(=O)NC2(Cc3ccc(Cl)cc3Cl)CCC2)cc1.
What is the InChIKey of methyl 3-[4-[[2-[[1-[(2,4-dichlorophenyl)methyl]cyclobutyl]amino]-2-oxoacetyl]amino]phenyl]propanoate?
The InChIKey is GWNHVSWDQRLVIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24Cl2N2O4/c1-31-20(28)10-5-15-3-8-18(9-4-15)26-21(29)22(30)27-23(11-2-12-23)14-16-6-7-17(24)13-19(16)25/h3-4,6-9,13H,2,5,10-12,14H2,1H3,(H,26,29)(H,27,30).
What are the key properties of methyl 3-[4-[[2-[[1-[(2,4-dichlorophenyl)methyl]cyclobutyl]amino]-2-oxoacetyl]amino]phenyl]propanoate?
methyl 3-[4-[[2-[[1-[(2,4-dichlorophenyl)methyl]cyclobutyl]amino]-2-oxoacetyl]amino]phenyl]propanoate has a molecular weight of 463.36 g/mol, XLogP of 4.32, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[[2-[[1-[(2,4-dichlorophenyl)methyl]cyclobutyl]amino]-2-oxoacetyl]amino]phenyl]propanoate is sourced from PubChem (CID 167764169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).