N-[[3-(1,3-benzodioxol-5-ylmethoxy)phenyl]methyl]-3-(2-chlorophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide

C30H25ClN2O4 — CID 74497350

About N-[[3-(1,3-benzodioxol-5-ylmethoxy)phenyl]methyl]-3-(2-chlorophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide

N-[[3-(1,3-benzodioxol-5-ylmethoxy)phenyl]methyl]-3-(2-chlorophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide (PubChem CID 74497350) has the molecular formula C30H25ClN2O4 and a molecular weight of 512.99 g/mol. Its IUPAC name is N-[[3-(1,3-benzodioxol-5-ylmethoxy)phenyl]methyl]-3-(2-chlorophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide.

Molecular Properties

• Compound Name: N-[[3-(1,3-benzodioxol-5-ylmethoxy)phenyl]methyl]-3-(2-chlorophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide
• PubChem CID: 74497350
• Molecular Formula: C30H25ClN2O4
• Molecular Weight: 512.99 g/mol
• Exact Mass: 512.15
• IUPAC Name: N-[[3-(1,3-benzodioxol-5-ylmethoxy)phenyl]methyl]-3-(2-chlorophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide
• SMILES: O=C(C=Cc1ccccc1Cl)N(Cc1cccc(OCc2ccc3c(c2)OCO3)c1)Cc1ccccn1
• InChI: InChI=1S/C30H25ClN2O4/c31-27-10-2-1-7-24(27)12-14-30(34)33(19-25-8-3-4-15-32-25)18-22-6-5-9-26(16-22)35-20-23-11-13-28-29(17-23)37-21-36-28/h1-17H,18-21H2
• InChIKey: BPGURDYTJYGEFZ-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 60.89 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.99
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[3-(1,3-benzodioxol-5-ylmethoxy)phenyl]methyl]-3-(2-chlorophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide?

The IUPAC name of N-[[3-(1,3-benzodioxol-5-ylmethoxy)phenyl]methyl]-3-(2-chlorophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide (CID 74497350) is N-[[3-(1,3-benzodioxol-5-ylmethoxy)phenyl]methyl]-3-(2-chlorophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide.

What is the SMILES notation for N-[[3-(1,3-benzodioxol-5-ylmethoxy)phenyl]methyl]-3-(2-chlorophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide?

The canonical SMILES for N-[[3-(1,3-benzodioxol-5-ylmethoxy)phenyl]methyl]-3-(2-chlorophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide is O=C(C=Cc1ccccc1Cl)N(Cc1cccc(OCc2ccc3c(c2)OCO3)c1)Cc1ccccn1.

What is the InChIKey of N-[[3-(1,3-benzodioxol-5-ylmethoxy)phenyl]methyl]-3-(2-chlorophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide?

The InChIKey is BPGURDYTJYGEFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25ClN2O4/c31-27-10-2-1-7-24(27)12-14-30(34)33(19-25-8-3-4-15-32-25)18-22-6-5-9-26(16-22)35-20-23-11-13-28-29(17-23)37-21-36-28/h1-17H,18-21H2.

What are the key properties of N-[[3-(1,3-benzodioxol-5-ylmethoxy)phenyl]methyl]-3-(2-chlorophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide?

N-[[3-(1,3-benzodioxol-5-ylmethoxy)phenyl]methyl]-3-(2-chlorophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide has a molecular weight of 512.99 g/mol, XLogP of 6.28, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-(1,3-benzodioxol-5-ylmethoxy)phenyl]methyl]-3-(2-chlorophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 74497350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).