ethyl 3-(3-propoxypropylcarbamoylamino)benzoate

C16H24N2O4 — CID 3693237

IUPACethyl 3-(3-propoxypropylcarbamoylamino)benzoate
SMILESCCCOCCCNC(=O)Nc1cccc(C(=O)OCC)c1
InChIInChI=1S/C16H24N2O4/c1-3-10-21-11-6-9-17-16(20)18-14-8-5-7-13(12-14)15(19)22-4-2/h5,7-8,12H,3-4,6,9-11H2,1-2H3,(H2,17,18,20)
InChIKeyDVRFSEHONSUSGD-UHFFFAOYSA-N
MW308.38 g/mol
LogP2.80
Rot. Bonds9

About ethyl 3-(3-propoxypropylcarbamoylamino)benzoate

ethyl 3-(3-propoxypropylcarbamoylamino)benzoate (PubChem CID 3693237) has the molecular formula C16H24N2O4 and a molecular weight of 308.38 g/mol. Its IUPAC name is ethyl 3-(3-propoxypropylcarbamoylamino)benzoate.

Molecular Properties

Compound Nameethyl 3-(3-propoxypropylcarbamoylamino)benzoate
PubChem CID3693237
Molecular FormulaC16H24N2O4
Molecular Weight308.38 g/mol
Exact Mass308.17
IUPAC Nameethyl 3-(3-propoxypropylcarbamoylamino)benzoate
SMILESCCCOCCCNC(=O)Nc1cccc(C(=O)OCC)c1
InChIInChI=1S/C16H24N2O4/c1-3-10-21-11-6-9-17-16(20)18-14-8-5-7-13(12-14)15(19)22-4-2/h5,7-8,12H,3-4,6,9-11H2,1-2H3,(H2,17,18,20)
InChIKeyDVRFSEHONSUSGD-UHFFFAOYSA-N
XLogP2.80
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(propylcarbamoylamino)benzoate
CID 19169955
ethyl 3-(2-bromoethylcarbamoylamino)benzoate
CID 11324499
ethyl 3-(3-methylbutylcarbamoylamino)benzoate
CID 47221049
ethyl 3-(2-methylpropylcarbamoylamino)benzoate
CID 47221039
methyl 3-[3-(2-methylphenoxy)propylcarbamoylamino]benzoate
CID 108884001
N-ethyl-3-(3-methoxypropylcarbamoylamino)benzamide
CID 47200679
ethyl 3-acetamidobenzoate
CID 700589
[(2S)-4-[(3-ethoxycarbonylphenyl)carbamoylamino]-1-methoxy-1-oxobutan-2-yl]azanium chloride
CID 10689837
3-(pentylcarbamoylamino)benzamide
CID 47033052
1-(2-butoxyethyl)-3-(3-methylphenyl)urea
CID 141077224
5-[(3-methoxycarbonylphenyl)carbamoylamino]pentanoic acid
CID 58757430
ethyl 3-(cyclobutylcarbamoylamino)benzoate
CID 3737149

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-propoxypropylcarbamoylamino)benzoate?
The IUPAC name of ethyl 3-(3-propoxypropylcarbamoylamino)benzoate (CID 3693237) is ethyl 3-(3-propoxypropylcarbamoylamino)benzoate.
What is the SMILES notation for ethyl 3-(3-propoxypropylcarbamoylamino)benzoate?
The canonical SMILES for ethyl 3-(3-propoxypropylcarbamoylamino)benzoate is CCCOCCCNC(=O)Nc1cccc(C(=O)OCC)c1.
What is the InChIKey of ethyl 3-(3-propoxypropylcarbamoylamino)benzoate?
The InChIKey is DVRFSEHONSUSGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O4/c1-3-10-21-11-6-9-17-16(20)18-14-8-5-7-13(12-14)15(19)22-4-2/h5,7-8,12H,3-4,6,9-11H2,1-2H3,(H2,17,18,20).
What are the key properties of ethyl 3-(3-propoxypropylcarbamoylamino)benzoate?
ethyl 3-(3-propoxypropylcarbamoylamino)benzoate has a molecular weight of 308.38 g/mol, XLogP of 2.80, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-propoxypropylcarbamoylamino)benzoate is sourced from PubChem (CID 3693237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).