prop-2-enyl 3-(4-amino-N-(3-oxo-3-prop-2-enoxypropyl)anilino)propanoate

C18H24N2O4 — CID 171502569

IUPACprop-2-enyl 3-(4-amino-N-(3-oxo-3-prop-2-enoxypropyl)anilino)propanoate
SMILESC=CCOC(=O)CCN(CCC(=O)OCC=C)c1ccc(N)cc1
InChIInChI=1S/C18H24N2O4/c1-3-13-23-17(21)9-11-20(12-10-18(22)24-14-4-2)16-7-5-15(19)6-8-16/h3-8H,1-2,9-14,19H2
InChIKeyNFYGQCUERZMEIG-UHFFFAOYSA-N
MW332.40 g/mol
LogP2.31
Rot. Bonds11

About prop-2-enyl 3-(4-amino-N-(3-oxo-3-prop-2-enoxypropyl)anilino)propanoate

prop-2-enyl 3-(4-amino-N-(3-oxo-3-prop-2-enoxypropyl)anilino)propanoate (PubChem CID 171502569) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is prop-2-enyl 3-(4-amino-N-(3-oxo-3-prop-2-enoxypropyl)anilino)propanoate.

Molecular Properties

Compound Nameprop-2-enyl 3-(4-amino-N-(3-oxo-3-prop-2-enoxypropyl)anilino)propanoate
PubChem CID171502569
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Nameprop-2-enyl 3-(4-amino-N-(3-oxo-3-prop-2-enoxypropyl)anilino)propanoate
SMILESC=CCOC(=O)CCN(CCC(=O)OCC=C)c1ccc(N)cc1
InChIInChI=1S/C18H24N2O4/c1-3-13-23-17(21)9-11-20(12-10-18(22)24-14-4-2)16-7-5-15(19)6-8-16/h3-8H,1-2,9-14,19H2
InChIKeyNFYGQCUERZMEIG-UHFFFAOYSA-N
XLogP2.31
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 3-(4-amino-N-(3-oxo-3-prop-2-enoxypropyl)anilino)propanoate?
The IUPAC name of prop-2-enyl 3-(4-amino-N-(3-oxo-3-prop-2-enoxypropyl)anilino)propanoate (CID 171502569) is prop-2-enyl 3-(4-amino-N-(3-oxo-3-prop-2-enoxypropyl)anilino)propanoate.
What is the SMILES notation for prop-2-enyl 3-(4-amino-N-(3-oxo-3-prop-2-enoxypropyl)anilino)propanoate?
The canonical SMILES for prop-2-enyl 3-(4-amino-N-(3-oxo-3-prop-2-enoxypropyl)anilino)propanoate is C=CCOC(=O)CCN(CCC(=O)OCC=C)c1ccc(N)cc1.
What is the InChIKey of prop-2-enyl 3-(4-amino-N-(3-oxo-3-prop-2-enoxypropyl)anilino)propanoate?
The InChIKey is NFYGQCUERZMEIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4/c1-3-13-23-17(21)9-11-20(12-10-18(22)24-14-4-2)16-7-5-15(19)6-8-16/h3-8H,1-2,9-14,19H2.
What are the key properties of prop-2-enyl 3-(4-amino-N-(3-oxo-3-prop-2-enoxypropyl)anilino)propanoate?
prop-2-enyl 3-(4-amino-N-(3-oxo-3-prop-2-enoxypropyl)anilino)propanoate has a molecular weight of 332.40 g/mol, XLogP of 2.31, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 3-(4-amino-N-(3-oxo-3-prop-2-enoxypropyl)anilino)propanoate is sourced from PubChem (CID 171502569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).