[4-[2-(carbamoylamino)ethyl]-2-propanoyloxyphenyl] propanoate

C15H20N2O5 — CID 68919389

IUPAC[4-[2-(carbamoylamino)ethyl]-2-propanoyloxyphenyl] propanoate
SMILESCCC(=O)Oc1ccc(CCNC(N)=O)cc1OC(=O)CC
InChIInChI=1S/C15H20N2O5/c1-3-13(18)21-11-6-5-10(7-8-17-15(16)20)9-12(11)22-14(19)4-2/h5-6,9H,3-4,7-8H2,1-2H3,(H3,16,17,20)
InChIKeyIVRLOALNBNSUBI-UHFFFAOYSA-N
MW308.33 g/mol
LogP1.53
Rot. Bonds7

About [4-[2-(carbamoylamino)ethyl]-2-propanoyloxyphenyl] propanoate

[4-[2-(carbamoylamino)ethyl]-2-propanoyloxyphenyl] propanoate (PubChem CID 68919389) has the molecular formula C15H20N2O5 and a molecular weight of 308.33 g/mol. Its IUPAC name is [4-[2-(carbamoylamino)ethyl]-2-propanoyloxyphenyl] propanoate.

Molecular Properties

Compound Name[4-[2-(carbamoylamino)ethyl]-2-propanoyloxyphenyl] propanoate
PubChem CID68919389
Molecular FormulaC15H20N2O5
Molecular Weight308.33 g/mol
Exact Mass308.14
IUPAC Name[4-[2-(carbamoylamino)ethyl]-2-propanoyloxyphenyl] propanoate
SMILESCCC(=O)Oc1ccc(CCNC(N)=O)cc1OC(=O)CC
InChIInChI=1S/C15H20N2O5/c1-3-13(18)21-11-6-5-10(7-8-17-15(16)20)9-12(11)22-14(19)4-2/h5-6,9H,3-4,7-8H2,1-2H3,(H3,16,17,20)
InChIKeyIVRLOALNBNSUBI-UHFFFAOYSA-N
XLogP1.53
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-(2,3-diamino-3-oxopropyl)-2-propanoyloxyphenyl] propanoate
CID 76723253
[4-(bromomethyl)-2-propanoyloxyphenyl] propanoate
CID 22615901
3-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-sulfanylidenepropanamide
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[3-propanoyloxy-6-[2-(propan-2-ylamino)ethyl]naphthalen-2-yl] propanoate;hydrochloride
CID 70554127
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CID 70552532
N-[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl iodide
CID 163923195
N'-butan-2-yl-N-[2-(3,4-dimethoxyphenyl)ethyl]propanediamide
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N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(methylamino)pentanamide;methanol
CID 142207459
ethyl N-[2-(3,4-diethoxyphenyl)ethyl]carbamate
CID 60637680
3-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]butanamide
CID 60835659
(2R)-2-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]butanediamide
CID 162388053
2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoacetic acid
CID 10467430

Frequently Asked Questions

What is the IUPAC name of [4-[2-(carbamoylamino)ethyl]-2-propanoyloxyphenyl] propanoate?
The IUPAC name of [4-[2-(carbamoylamino)ethyl]-2-propanoyloxyphenyl] propanoate (CID 68919389) is [4-[2-(carbamoylamino)ethyl]-2-propanoyloxyphenyl] propanoate.
What is the SMILES notation for [4-[2-(carbamoylamino)ethyl]-2-propanoyloxyphenyl] propanoate?
The canonical SMILES for [4-[2-(carbamoylamino)ethyl]-2-propanoyloxyphenyl] propanoate is CCC(=O)Oc1ccc(CCNC(N)=O)cc1OC(=O)CC.
What is the InChIKey of [4-[2-(carbamoylamino)ethyl]-2-propanoyloxyphenyl] propanoate?
The InChIKey is IVRLOALNBNSUBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O5/c1-3-13(18)21-11-6-5-10(7-8-17-15(16)20)9-12(11)22-14(19)4-2/h5-6,9H,3-4,7-8H2,1-2H3,(H3,16,17,20).
What are the key properties of [4-[2-(carbamoylamino)ethyl]-2-propanoyloxyphenyl] propanoate?
[4-[2-(carbamoylamino)ethyl]-2-propanoyloxyphenyl] propanoate has a molecular weight of 308.33 g/mol, XLogP of 1.53, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(carbamoylamino)ethyl]-2-propanoyloxyphenyl] propanoate is sourced from PubChem (CID 68919389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).