methyl 2-[[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoacetyl]amino]benzoate

C19H24N2O4 — CID 108512533

IUPACmethyl 2-[[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoacetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)C(=O)NC(C)C1CC2CCC1C2
InChIInChI=1S/C19H24N2O4/c1-11(15-10-12-7-8-13(15)9-12)20-17(22)18(23)21-16-6-4-3-5-14(16)19(24)25-2/h3-6,11-13,15H,7-10H2,1-2H3,(H,20,22)(H,21,23)
InChIKeyWDYLKNAQVJJHBY-UHFFFAOYSA-N
MW344.41 g/mol
LogP2.35
Rot. Bonds4

About methyl 2-[[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoacetyl]amino]benzoate

methyl 2-[[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoacetyl]amino]benzoate (PubChem CID 108512533) has the molecular formula C19H24N2O4 and a molecular weight of 344.41 g/mol. Its IUPAC name is methyl 2-[[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoacetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoacetyl]amino]benzoate
PubChem CID108512533
Molecular FormulaC19H24N2O4
Molecular Weight344.41 g/mol
Exact Mass344.17
IUPAC Namemethyl 2-[[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoacetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)C(=O)NC(C)C1CC2CCC1C2
InChIInChI=1S/C19H24N2O4/c1-11(15-10-12-7-8-13(15)9-12)20-17(22)18(23)21-16-6-4-3-5-14(16)19(24)25-2/h3-6,11-13,15H,7-10H2,1-2H3,(H,20,22)(H,21,23)
InChIKeyWDYLKNAQVJJHBY-UHFFFAOYSA-N
XLogP2.35
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-[[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoacetyl]amino]benzoate with MolForge

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Related Compounds

N'-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-N-(2,5-dimethoxyphenyl)oxamide
CID 108512002
1-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(2-methoxyphenyl)urea
CID 98159873
N'-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-N-(2,5-dimethylphenyl)oxamide
CID 108531025
N'-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-N-(2,4-dichlorophenyl)oxamide
CID 108502946
N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-iodobenzamide
CID 98288356
N-benzyl-N'-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]oxamide
CID 108508984
1-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(2-bromophenyl)urea
CID 98448632
phenyl N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamate
CID 98080564
1-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-phenylurea
CID 98258446
N'-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-N-(4-ethoxyphenyl)oxamide
CID 108514526
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]naphthalene-1-carboxamide
CID 2933783
1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-naphthalen-1-ylurea
CID 18285320

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoacetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoacetyl]amino]benzoate (CID 108512533) is methyl 2-[[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoacetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoacetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoacetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)C(=O)NC(C)C1CC2CCC1C2.
What is the InChIKey of methyl 2-[[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoacetyl]amino]benzoate?
The InChIKey is WDYLKNAQVJJHBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O4/c1-11(15-10-12-7-8-13(15)9-12)20-17(22)18(23)21-16-6-4-3-5-14(16)19(24)25-2/h3-6,11-13,15H,7-10H2,1-2H3,(H,20,22)(H,21,23).
What are the key properties of methyl 2-[[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoacetyl]amino]benzoate?
methyl 2-[[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoacetyl]amino]benzoate has a molecular weight of 344.41 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoacetyl]amino]benzoate is sourced from PubChem (CID 108512533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).