N-[2-[2-[2-[[4-(butan-2-ylamino)-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide

C28H39N7O4 — CID 23873011

About N-[2-[2-[2-[[4-(butan-2-ylamino)-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide

N-[2-[2-[2-[[4-(butan-2-ylamino)-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide (PubChem CID 23873011) has the molecular formula C28H39N7O4 and a molecular weight of 537.67 g/mol. Its IUPAC name is N-[2-[2-[2-[[4-(butan-2-ylamino)-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide.

Molecular Properties

• Compound Name: N-[2-[2-[2-[[4-(butan-2-ylamino)-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide
• PubChem CID: 23873011
• Molecular Formula: C28H39N7O4
• Molecular Weight: 537.67 g/mol
• Exact Mass: 537.31
• IUPAC Name: N-[2-[2-[2-[[4-(butan-2-ylamino)-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide
• SMILES: CCC(C)Nc1nc(NCCOCCOCCNC(=O)c2ccccc2)nc(NCc2ccc(OC)cc2)n1
• InChI: InChI=1S/C28H39N7O4/c1-4-21(2)32-28-34-26(33-27(35-28)31-20-22-10-12-24(37-3)13-11-22)30-15-17-39-19-18-38-16-14-29-25(36)23-8-6-5-7-9-23/h5-13,21H,4,14-20H2,1-3H3,(H,29,36)(H3,30,31,32,33,34,35)
• InChIKey: XSMPDUUPHRTSCM-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 131.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.67
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[[4-(butan-2-ylamino)-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide?

The IUPAC name of N-[2-[2-[2-[[4-(butan-2-ylamino)-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide (CID 23873011) is N-[2-[2-[2-[[4-(butan-2-ylamino)-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide.

What is the SMILES notation for N-[2-[2-[2-[[4-(butan-2-ylamino)-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide?

The canonical SMILES for N-[2-[2-[2-[[4-(butan-2-ylamino)-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide is CCC(C)Nc1nc(NCCOCCOCCNC(=O)c2ccccc2)nc(NCc2ccc(OC)cc2)n1.

What is the InChIKey of N-[2-[2-[2-[[4-(butan-2-ylamino)-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide?

The InChIKey is XSMPDUUPHRTSCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N7O4/c1-4-21(2)32-28-34-26(33-27(35-28)31-20-22-10-12-24(37-3)13-11-22)30-15-17-39-19-18-38-16-14-29-25(36)23-8-6-5-7-9-23/h5-13,21H,4,14-20H2,1-3H3,(H,29,36)(H3,30,31,32,33,34,35).

What are the key properties of N-[2-[2-[2-[[4-(butan-2-ylamino)-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide?

N-[2-[2-[2-[[4-(butan-2-ylamino)-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide has a molecular weight of 537.67 g/mol, XLogP of 3.58, 18 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-[[4-(butan-2-ylamino)-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide is sourced from PubChem (CID 23873011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).