N-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine

C31H35N7O2 — CID 3871763

About N-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine

N-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine (PubChem CID 3871763) has the molecular formula C31H35N7O2 and a molecular weight of 537.67 g/mol. Its IUPAC name is N-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine.

Molecular Properties

• Compound Name: N-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine
• PubChem CID: 3871763
• Molecular Formula: C31H35N7O2
• Molecular Weight: 537.67 g/mol
• Exact Mass: 537.29
• IUPAC Name: N-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine
• SMILES: CCOc1cc(C=NNc2nc(N3CCCC3)nc(N3CCCC3)n2)ccc1OCc1cccc2ccccc12
• InChI: InChI=1S/C31H35N7O2/c1-2-39-28-20-23(14-15-27(28)40-22-25-12-9-11-24-10-3-4-13-26(24)25)21-32-36-29-33-30(37-16-5-6-17-37)35-31(34-29)38-18-7-8-19-38/h3-4,9-15,20-21H,2,5-8,16-19,22H2,1H3,(H,33,34,35,36)
• InChIKey: IHACGQYZFJNBDR-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 88.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.67
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine?

The IUPAC name of N-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine (CID 3871763) is N-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine.

What is the SMILES notation for N-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine?

The canonical SMILES for N-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine is CCOc1cc(C=NNc2nc(N3CCCC3)nc(N3CCCC3)n2)ccc1OCc1cccc2ccccc12.

What is the InChIKey of N-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine?

The InChIKey is IHACGQYZFJNBDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N7O2/c1-2-39-28-20-23(14-15-27(28)40-22-25-12-9-11-24-10-3-4-13-26(24)25)21-32-36-29-33-30(37-16-5-6-17-37)35-31(34-29)38-18-7-8-19-38/h3-4,9-15,20-21H,2,5-8,16-19,22H2,1H3,(H,33,34,35,36).

What are the key properties of N-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine?

N-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine has a molecular weight of 537.67 g/mol, XLogP of 5.65, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine is sourced from PubChem (CID 3871763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).