ethyl 4-[(pentan-3-ylcarbamoylamino)methyl]benzoate

C16H24N2O3 — CID 108888411

IUPACethyl 4-[(pentan-3-ylcarbamoylamino)methyl]benzoate
SMILESCCOC(=O)c1ccc(CNC(=O)NC(CC)CC)cc1
InChIInChI=1S/C16H24N2O3/c1-4-14(5-2)18-16(20)17-11-12-7-9-13(10-8-12)15(19)21-6-3/h7-10,14H,4-6,11H2,1-3H3,(H2,17,18,20)
InChIKeyZAUMPRNSLYOGDW-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.85
Rot. Bonds7

About ethyl 4-[(pentan-3-ylcarbamoylamino)methyl]benzoate

ethyl 4-[(pentan-3-ylcarbamoylamino)methyl]benzoate (PubChem CID 108888411) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is ethyl 4-[(pentan-3-ylcarbamoylamino)methyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(pentan-3-ylcarbamoylamino)methyl]benzoate
PubChem CID108888411
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Nameethyl 4-[(pentan-3-ylcarbamoylamino)methyl]benzoate
SMILESCCOC(=O)c1ccc(CNC(=O)NC(CC)CC)cc1
InChIInChI=1S/C16H24N2O3/c1-4-14(5-2)18-16(20)17-11-12-7-9-13(10-8-12)15(19)21-6-3/h7-10,14H,4-6,11H2,1-3H3,(H2,17,18,20)
InChIKeyZAUMPRNSLYOGDW-UHFFFAOYSA-N
XLogP2.85
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[[(2R)-1-hydroxybutan-2-yl]carbamoylamino]methyl]benzoic acid
CID 122020873
4-[[[(2S)-1-hydroxybutan-2-yl]carbamoylamino]methyl]benzoic acid
CID 122020693
ethyl 4-[(4-aminopentanoylamino)methyl]benzoate
CID 120561148
ethyl 4-[(4-fluorophenyl)methylcarbamoylamino]benzoate
CID 108867631
ethyl 4-[[(2-methylphenyl)carbamoylamino]methyl]benzoate
CID 108894223
ethyl 4-[(pyridin-4-ylcarbamoylamino)methyl]benzoate
CID 108892768
butyl 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 24531028
1-pentan-3-yl-3-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 134001787
ethyl 4-[(methylsulfanylcarbothioylamino)methyl]benzoate
CID 5093207
ethyl 4-(benzylcarbamoylamino)benzoate
CID 6457861
ethyl 4-[[(4-methylphenoxy)methylcarbamoylamino]methyl]benzoate
CID 108893112
ethyl 4-[[(2-fluorophenyl)methylcarbamoylamino]methyl]benzoate
CID 108897590

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(pentan-3-ylcarbamoylamino)methyl]benzoate?
The IUPAC name of ethyl 4-[(pentan-3-ylcarbamoylamino)methyl]benzoate (CID 108888411) is ethyl 4-[(pentan-3-ylcarbamoylamino)methyl]benzoate.
What is the SMILES notation for ethyl 4-[(pentan-3-ylcarbamoylamino)methyl]benzoate?
The canonical SMILES for ethyl 4-[(pentan-3-ylcarbamoylamino)methyl]benzoate is CCOC(=O)c1ccc(CNC(=O)NC(CC)CC)cc1.
What is the InChIKey of ethyl 4-[(pentan-3-ylcarbamoylamino)methyl]benzoate?
The InChIKey is ZAUMPRNSLYOGDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-4-14(5-2)18-16(20)17-11-12-7-9-13(10-8-12)15(19)21-6-3/h7-10,14H,4-6,11H2,1-3H3,(H2,17,18,20).
What are the key properties of ethyl 4-[(pentan-3-ylcarbamoylamino)methyl]benzoate?
ethyl 4-[(pentan-3-ylcarbamoylamino)methyl]benzoate has a molecular weight of 292.38 g/mol, XLogP of 2.85, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(pentan-3-ylcarbamoylamino)methyl]benzoate is sourced from PubChem (CID 108888411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).