2-amino-4-[[4-[(3-methylphenyl)methoxy]-7,7a-dihydro-1,3-benzodioxol-5-yl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanamide

C35H41N3O5 — CID 142372897

About 2-amino-4-[[4-[(3-methylphenyl)methoxy]-7,7a-dihydro-1,3-benzodioxol-5-yl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanamide

2-amino-4-[[4-[(3-methylphenyl)methoxy]-7,7a-dihydro-1,3-benzodioxol-5-yl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanamide (PubChem CID 142372897) has the molecular formula C35H41N3O5 and a molecular weight of 583.73 g/mol. Its IUPAC name is 2-amino-4-[[4-[(3-methylphenyl)methoxy]-7,7a-dihydro-1,3-benzodioxol-5-yl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanamide.

Molecular Properties

• Compound Name: 2-amino-4-[[4-[(3-methylphenyl)methoxy]-7,7a-dihydro-1,3-benzodioxol-5-yl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanamide
• PubChem CID: 142372897
• Molecular Formula: C35H41N3O5
• Molecular Weight: 583.73 g/mol
• Exact Mass: 583.30
• IUPAC Name: 2-amino-4-[[4-[(3-methylphenyl)methoxy]-7,7a-dihydro-1,3-benzodioxol-5-yl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanamide
• SMILES: Cc1cccc(COC2=C3OCOC3CC=C2CN(CCC(N)C(N)=O)Cc2ccccc2OCc2cccc(C)c2)c1
• InChI: InChI=1S/C35H41N3O5/c1-24-7-5-9-26(17-24)21-40-31-12-4-3-11-28(31)19-38(16-15-30(36)35(37)39)20-29-13-14-32-34(43-23-42-32)33(29)41-22-27-10-6-8-25(2)18-27/h3-13,17-18,30,32H,14-16,19-23,36H2,1-2H3,(H2,37,39)
• InChIKey: AOTNVJYYIOVZRD-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 109.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.73
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[[4-[(3-methylphenyl)methoxy]-7,7a-dihydro-1,3-benzodioxol-5-yl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanamide?

The IUPAC name of 2-amino-4-[[4-[(3-methylphenyl)methoxy]-7,7a-dihydro-1,3-benzodioxol-5-yl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanamide (CID 142372897) is 2-amino-4-[[4-[(3-methylphenyl)methoxy]-7,7a-dihydro-1,3-benzodioxol-5-yl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanamide.

What is the SMILES notation for 2-amino-4-[[4-[(3-methylphenyl)methoxy]-7,7a-dihydro-1,3-benzodioxol-5-yl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanamide?

The canonical SMILES for 2-amino-4-[[4-[(3-methylphenyl)methoxy]-7,7a-dihydro-1,3-benzodioxol-5-yl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanamide is Cc1cccc(COC2=C3OCOC3CC=C2CN(CCC(N)C(N)=O)Cc2ccccc2OCc2cccc(C)c2)c1.

What is the InChIKey of 2-amino-4-[[4-[(3-methylphenyl)methoxy]-7,7a-dihydro-1,3-benzodioxol-5-yl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanamide?

The InChIKey is AOTNVJYYIOVZRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N3O5/c1-24-7-5-9-26(17-24)21-40-31-12-4-3-11-28(31)19-38(16-15-30(36)35(37)39)20-29-13-14-32-34(43-23-42-32)33(29)41-22-27-10-6-8-25(2)18-27/h3-13,17-18,30,32H,14-16,19-23,36H2,1-2H3,(H2,37,39).

What are the key properties of 2-amino-4-[[4-[(3-methylphenyl)methoxy]-7,7a-dihydro-1,3-benzodioxol-5-yl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanamide?

2-amino-4-[[4-[(3-methylphenyl)methoxy]-7,7a-dihydro-1,3-benzodioxol-5-yl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanamide has a molecular weight of 583.73 g/mol, XLogP of 5.02, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[[4-[(3-methylphenyl)methoxy]-7,7a-dihydro-1,3-benzodioxol-5-yl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanamide is sourced from PubChem (CID 142372897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).