N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-methoxy-5-propylphenyl)methyl]ethanamine;N'-pentyl-N-(1-phenylethenyl)benzenecarboximidamide

C41H51N3O3 — CID 142815275

About N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-methoxy-5-propylphenyl)methyl]ethanamine;N'-pentyl-N-(1-phenylethenyl)benzenecarboximidamide

N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-methoxy-5-propylphenyl)methyl]ethanamine;N'-pentyl-N-(1-phenylethenyl)benzenecarboximidamide (PubChem CID 142815275) has the molecular formula C41H51N3O3 and a molecular weight of 633.88 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-methoxy-5-propylphenyl)methyl]ethanamine;N'-pentyl-N-(1-phenylethenyl)benzenecarboximidamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-methoxy-5-propylphenyl)methyl]ethanamine;N'-pentyl-N-(1-phenylethenyl)benzenecarboximidamide
• PubChem CID: 142815275
• Molecular Formula: C41H51N3O3
• Molecular Weight: 633.88 g/mol
• Exact Mass: 633.39
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-methoxy-5-propylphenyl)methyl]ethanamine;N'-pentyl-N-(1-phenylethenyl)benzenecarboximidamide
• SMILES: C=C(N/C(=N\CCCCC)c1ccccc1)c1ccccc1.CCCc1cc(CN(CC)Cc2ccc3c(c2)OCO3)cc(OC)c1
• InChI: InChI=1S/C21H27NO3.C20H24N2/c1-4-6-16-9-18(11-19(10-16)23-3)14-22(5-2)13-17-7-8-20-21(12-17)25-15-24-20;1-3-4-11-16-21-20(19-14-9-6-10-15-19)22-17(2)18-12-7-5-8-13-18/h7-12H,4-6,13-15H2,1-3H3;5-10,12-15H,2-4,11,16H2,1H3,(H,21,22)
• InChIKey: UKMPYLNGYWENLZ-UHFFFAOYSA-N
• XLogP: 9.28
• TPSA: 55.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.88
LogP ≤ 5	9.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-methoxy-5-propylphenyl)methyl]ethanamine;N'-pentyl-N-(1-phenylethenyl)benzenecarboximidamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-methoxy-5-propylphenyl)methyl]ethanamine;N'-pentyl-N-(1-phenylethenyl)benzenecarboximidamide (CID 142815275) is N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-methoxy-5-propylphenyl)methyl]ethanamine;N'-pentyl-N-(1-phenylethenyl)benzenecarboximidamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-methoxy-5-propylphenyl)methyl]ethanamine;N'-pentyl-N-(1-phenylethenyl)benzenecarboximidamide?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-methoxy-5-propylphenyl)methyl]ethanamine;N'-pentyl-N-(1-phenylethenyl)benzenecarboximidamide is C=C(N/C(=N\CCCCC)c1ccccc1)c1ccccc1.CCCc1cc(CN(CC)Cc2ccc3c(c2)OCO3)cc(OC)c1.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-methoxy-5-propylphenyl)methyl]ethanamine;N'-pentyl-N-(1-phenylethenyl)benzenecarboximidamide?

The InChIKey is UKMPYLNGYWENLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO3.C20H24N2/c1-4-6-16-9-18(11-19(10-16)23-3)14-22(5-2)13-17-7-8-20-21(12-17)25-15-24-20;1-3-4-11-16-21-20(19-14-9-6-10-15-19)22-17(2)18-12-7-5-8-13-18/h7-12H,4-6,13-15H2,1-3H3;5-10,12-15H,2-4,11,16H2,1H3,(H,21,22).

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-methoxy-5-propylphenyl)methyl]ethanamine;N'-pentyl-N-(1-phenylethenyl)benzenecarboximidamide?

N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-methoxy-5-propylphenyl)methyl]ethanamine;N'-pentyl-N-(1-phenylethenyl)benzenecarboximidamide has a molecular weight of 633.88 g/mol, XLogP of 9.28, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-methoxy-5-propylphenyl)methyl]ethanamine;N'-pentyl-N-(1-phenylethenyl)benzenecarboximidamide is sourced from PubChem (CID 142815275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).