N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-phenylpropanamide

C18H18N2O3 — CID 6265476

IUPACN-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-phenylpropanamide
SMILESC/C(=N/NC(=O)CCc1ccccc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H18N2O3/c1-13(15-8-9-16-17(11-15)23-12-22-16)19-20-18(21)10-7-14-5-3-2-4-6-14/h2-6,8-9,11H,7,10,12H2,1H3,(H,20,21)/b19-13-
InChIKeyVSTBRTDVDUNRCD-UYRXBGFRSA-N
MW310.35 g/mol
LogP2.89
Rot. Bonds5

About N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-phenylpropanamide

N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-phenylpropanamide (PubChem CID 6265476) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-phenylpropanamide
PubChem CID6265476
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC NameN-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-phenylpropanamide
SMILESC/C(=N/NC(=O)CCc1ccccc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H18N2O3/c1-13(15-8-9-16-17(11-15)23-12-22-16)19-20-18(21)10-7-14-5-3-2-4-6-14/h2-6,8-9,11H,7,10,12H2,1H3,(H,20,21)/b19-13-
InChIKeyVSTBRTDVDUNRCD-UYRXBGFRSA-N
XLogP2.89
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-phenylpropanamide?
The IUPAC name of N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-phenylpropanamide (CID 6265476) is N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-phenylpropanamide.
What is the SMILES notation for N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-phenylpropanamide?
The canonical SMILES for N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-phenylpropanamide is C/C(=N/NC(=O)CCc1ccccc1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-phenylpropanamide?
The InChIKey is VSTBRTDVDUNRCD-UYRXBGFRSA-N. The full InChI is InChI=1S/C18H18N2O3/c1-13(15-8-9-16-17(11-15)23-12-22-16)19-20-18(21)10-7-14-5-3-2-4-6-14/h2-6,8-9,11H,7,10,12H2,1H3,(H,20,21)/b19-13-.
What are the key properties of N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-phenylpropanamide?
N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-phenylpropanamide has a molecular weight of 310.35 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-phenylpropanamide is sourced from PubChem (CID 6265476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).