ethyl 2-[4-[1-(benzylcarbamoyl)cyclobutyl]anilino]-2-oxoacetate

C22H24N2O4 — CID 50827081

IUPACethyl 2-[4-[1-(benzylcarbamoyl)cyclobutyl]anilino]-2-oxoacetate
SMILESCCOC(=O)C(=O)Nc1ccc(C2(C(=O)NCc3ccccc3)CCC2)cc1
InChIInChI=1S/C22H24N2O4/c1-2-28-20(26)19(25)24-18-11-9-17(10-12-18)22(13-6-14-22)21(27)23-15-16-7-4-3-5-8-16/h3-5,7-12H,2,6,13-15H2,1H3,(H,23,27)(H,24,25)
InChIKeyJLSJGLISIXBKAA-UHFFFAOYSA-N
MW380.44 g/mol
LogP2.93
Rot. Bonds6

About ethyl 2-[4-[1-(benzylcarbamoyl)cyclobutyl]anilino]-2-oxoacetate

ethyl 2-[4-[1-(benzylcarbamoyl)cyclobutyl]anilino]-2-oxoacetate (PubChem CID 50827081) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is ethyl 2-[4-[1-(benzylcarbamoyl)cyclobutyl]anilino]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[4-[1-(benzylcarbamoyl)cyclobutyl]anilino]-2-oxoacetate
PubChem CID50827081
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Nameethyl 2-[4-[1-(benzylcarbamoyl)cyclobutyl]anilino]-2-oxoacetate
SMILESCCOC(=O)C(=O)Nc1ccc(C2(C(=O)NCc3ccccc3)CCC2)cc1
InChIInChI=1S/C22H24N2O4/c1-2-28-20(26)19(25)24-18-11-9-17(10-12-18)22(13-6-14-22)21(27)23-15-16-7-4-3-5-8-16/h3-5,7-12H,2,6,13-15H2,1H3,(H,23,27)(H,24,25)
InChIKeyJLSJGLISIXBKAA-UHFFFAOYSA-N
XLogP2.93
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-1-[4-(propanoylamino)phenyl]cyclopropane-1-carboxamide
CID 50821432
1-[4-[(4-acetamidophenyl)sulfonylamino]phenyl]-N-benzylcyclobutane-1-carboxamide
CID 50827100
1-(4-acetamidophenyl)-N-[(4-methoxyphenyl)methyl]cyclobutane-1-carboxamide
CID 53110552
1-(4-acetamidophenyl)-N-[(4-fluorophenyl)methyl]cyclobutane-1-carboxamide
CID 53110556
1-(4-acetamidophenyl)-N-[(3-methoxyphenyl)methyl]cyclobutane-1-carboxamide
CID 53110550
N-[[4-(carbamoylamino)phenyl]methyl]-1-(4-fluorophenyl)cyclopentane-1-carboxamide
CID 55523814
N-[4-[[[1-(4-bromophenyl)cyclobutanecarbonyl]amino]methyl]phenyl]furan-2-carboxamide
CID 34012584
1-[4-(methanesulfonamido)phenyl]-N-[(4-methylphenyl)methyl]cyclobutane-1-carboxamide
CID 53110672
1-[4-(ethylsulfonylamino)phenyl]-N-[(3-methylphenyl)methyl]cyclobutane-1-carboxamide
CID 53110686
N-[(4-chlorophenyl)methyl]-1-phenylcyclopentane-1-carboxamide
CID 35571496
4-[[(1-phenylcyclohexanecarbonyl)amino]methyl]benzoic acid
CID 134561755
1-[4-(ethoxycarbonylamino)phenyl]cyclopropane-1-carboxylic acid
CID 112557944

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[1-(benzylcarbamoyl)cyclobutyl]anilino]-2-oxoacetate?
The IUPAC name of ethyl 2-[4-[1-(benzylcarbamoyl)cyclobutyl]anilino]-2-oxoacetate (CID 50827081) is ethyl 2-[4-[1-(benzylcarbamoyl)cyclobutyl]anilino]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[4-[1-(benzylcarbamoyl)cyclobutyl]anilino]-2-oxoacetate?
The canonical SMILES for ethyl 2-[4-[1-(benzylcarbamoyl)cyclobutyl]anilino]-2-oxoacetate is CCOC(=O)C(=O)Nc1ccc(C2(C(=O)NCc3ccccc3)CCC2)cc1.
What is the InChIKey of ethyl 2-[4-[1-(benzylcarbamoyl)cyclobutyl]anilino]-2-oxoacetate?
The InChIKey is JLSJGLISIXBKAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-2-28-20(26)19(25)24-18-11-9-17(10-12-18)22(13-6-14-22)21(27)23-15-16-7-4-3-5-8-16/h3-5,7-12H,2,6,13-15H2,1H3,(H,23,27)(H,24,25).
What are the key properties of ethyl 2-[4-[1-(benzylcarbamoyl)cyclobutyl]anilino]-2-oxoacetate?
ethyl 2-[4-[1-(benzylcarbamoyl)cyclobutyl]anilino]-2-oxoacetate has a molecular weight of 380.44 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[1-(benzylcarbamoyl)cyclobutyl]anilino]-2-oxoacetate is sourced from PubChem (CID 50827081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).