ethyl 3-(3-methylbutylcarbamoylamino)benzoate

C15H22N2O3 — CID 47221049

IUPACethyl 3-(3-methylbutylcarbamoylamino)benzoate
SMILESCCOC(=O)c1cccc(NC(=O)NCCC(C)C)c1
InChIInChI=1S/C15H22N2O3/c1-4-20-14(18)12-6-5-7-13(10-12)17-15(19)16-9-8-11(2)3/h5-7,10-11H,4,8-9H2,1-3H3,(H2,16,17,19)
InChIKeyBDJKCZBKPLCONK-UHFFFAOYSA-N
MW278.35 g/mol
LogP3.03
Rot. Bonds6

About ethyl 3-(3-methylbutylcarbamoylamino)benzoate

ethyl 3-(3-methylbutylcarbamoylamino)benzoate (PubChem CID 47221049) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is ethyl 3-(3-methylbutylcarbamoylamino)benzoate.

Molecular Properties

Compound Nameethyl 3-(3-methylbutylcarbamoylamino)benzoate
PubChem CID47221049
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Nameethyl 3-(3-methylbutylcarbamoylamino)benzoate
SMILESCCOC(=O)c1cccc(NC(=O)NCCC(C)C)c1
InChIInChI=1S/C15H22N2O3/c1-4-20-14(18)12-6-5-7-13(10-12)17-15(19)16-9-8-11(2)3/h5-7,10-11H,4,8-9H2,1-3H3,(H2,16,17,19)
InChIKeyBDJKCZBKPLCONK-UHFFFAOYSA-N
XLogP3.03
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-(2-methylpropylcarbamoylamino)benzoate
CID 47221039
ethyl 3-(propylcarbamoylamino)benzoate
CID 19169955
[(2S)-4-[(3-ethoxycarbonylphenyl)carbamoylamino]-1-methoxy-1-oxobutan-2-yl]azanium chloride
CID 10689837
ethyl 3-(2-bromoethylcarbamoylamino)benzoate
CID 11324499
ethyl 3-(3-propoxypropylcarbamoylamino)benzoate
CID 3693237
ethyl 3-(2-methylpropanoylamino)benzoate
CID 836905
ethyl 3-acetamidobenzoate
CID 700589
ethyl 4-[[3-(3-methylbutylcarbamoyl)benzoyl]amino]benzoate
CID 109056240
ethyl 3-[[(2S)-2-methylpentanoyl]amino]benzoate
CID 670808
ethyl 3-[[(2S)-2-chloropropanoyl]amino]benzoate
CID 92660255
1-(3-butan-2-yloxyphenyl)-3-(3-methylbutyl)urea
CID 47392400
1-(3-methylbutyl)-3-[3-(trifluoromethoxy)phenyl]urea
CID 47201851

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-methylbutylcarbamoylamino)benzoate?
The IUPAC name of ethyl 3-(3-methylbutylcarbamoylamino)benzoate (CID 47221049) is ethyl 3-(3-methylbutylcarbamoylamino)benzoate.
What is the SMILES notation for ethyl 3-(3-methylbutylcarbamoylamino)benzoate?
The canonical SMILES for ethyl 3-(3-methylbutylcarbamoylamino)benzoate is CCOC(=O)c1cccc(NC(=O)NCCC(C)C)c1.
What is the InChIKey of ethyl 3-(3-methylbutylcarbamoylamino)benzoate?
The InChIKey is BDJKCZBKPLCONK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-4-20-14(18)12-6-5-7-13(10-12)17-15(19)16-9-8-11(2)3/h5-7,10-11H,4,8-9H2,1-3H3,(H2,16,17,19).
What are the key properties of ethyl 3-(3-methylbutylcarbamoylamino)benzoate?
ethyl 3-(3-methylbutylcarbamoylamino)benzoate has a molecular weight of 278.35 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-methylbutylcarbamoylamino)benzoate is sourced from PubChem (CID 47221049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).