ethyl 2-[[(E)-2,3-dimethylbut-1-enyl]carbamoylamino]benzoate

C16H22N2O3 — CID 108914575

IUPACethyl 2-[[(E)-2,3-dimethylbut-1-enyl]carbamoylamino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)N/C=C(\C)C(C)C
InChIInChI=1S/C16H22N2O3/c1-5-21-15(19)13-8-6-7-9-14(13)18-16(20)17-10-12(4)11(2)3/h6-11H,5H2,1-4H3,(H2,17,18,20)/b12-10+
InChIKeyLPARZOHASQMFQQ-ZRDIBKRKSA-N
MW290.36 g/mol
LogP3.54
Rot. Bonds5

About ethyl 2-[[(E)-2,3-dimethylbut-1-enyl]carbamoylamino]benzoate

ethyl 2-[[(E)-2,3-dimethylbut-1-enyl]carbamoylamino]benzoate (PubChem CID 108914575) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is ethyl 2-[[(E)-2,3-dimethylbut-1-enyl]carbamoylamino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[(E)-2,3-dimethylbut-1-enyl]carbamoylamino]benzoate
PubChem CID108914575
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Nameethyl 2-[[(E)-2,3-dimethylbut-1-enyl]carbamoylamino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)N/C=C(\C)C(C)C
InChIInChI=1S/C16H22N2O3/c1-5-21-15(19)13-8-6-7-9-14(13)18-16(20)17-10-12(4)11(2)3/h6-11H,5H2,1-4H3,(H2,17,18,20)/b12-10+
InChIKeyLPARZOHASQMFQQ-ZRDIBKRKSA-N
XLogP3.54
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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ethyl 2-[(2,5-dimethylphenyl)carbamoylamino]benzoate
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ethyl 2-[[(E)-2-(4-bromophenyl)ethenyl]carbamoylamino]benzoate
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ethyl 2-[(2-methyl-3-phenylpropanoyl)amino]benzoate
CID 110356214
ethyl 2-[(2-methylphenyl)methylamino]benzoate
CID 43217386
ethyl 2-[[2-(2-aminophenyl)acetyl]amino]benzoate
CID 28712736
ethyl 2-[[2-oxo-2-(2-propan-2-ylanilino)acetyl]amino]benzoate
CID 108500401
methyl 2-[[2-(2-ethoxycarbonylanilino)-2-oxoacetyl]amino]benzoate
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CID 787988

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(E)-2,3-dimethylbut-1-enyl]carbamoylamino]benzoate?
The IUPAC name of ethyl 2-[[(E)-2,3-dimethylbut-1-enyl]carbamoylamino]benzoate (CID 108914575) is ethyl 2-[[(E)-2,3-dimethylbut-1-enyl]carbamoylamino]benzoate.
What is the SMILES notation for ethyl 2-[[(E)-2,3-dimethylbut-1-enyl]carbamoylamino]benzoate?
The canonical SMILES for ethyl 2-[[(E)-2,3-dimethylbut-1-enyl]carbamoylamino]benzoate is CCOC(=O)c1ccccc1NC(=O)N/C=C(\C)C(C)C.
What is the InChIKey of ethyl 2-[[(E)-2,3-dimethylbut-1-enyl]carbamoylamino]benzoate?
The InChIKey is LPARZOHASQMFQQ-ZRDIBKRKSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-5-21-15(19)13-8-6-7-9-14(13)18-16(20)17-10-12(4)11(2)3/h6-11H,5H2,1-4H3,(H2,17,18,20)/b12-10+.
What are the key properties of ethyl 2-[[(E)-2,3-dimethylbut-1-enyl]carbamoylamino]benzoate?
ethyl 2-[[(E)-2,3-dimethylbut-1-enyl]carbamoylamino]benzoate has a molecular weight of 290.36 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(E)-2,3-dimethylbut-1-enyl]carbamoylamino]benzoate is sourced from PubChem (CID 108914575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).