[N-(butan-2-ylcarbamoyl)-4-[4-[4-[[2-pyridin-4-yl-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]anilino]methylideneazanium

C34H42N9O4+ — CID 147320672

About [N-(butan-2-ylcarbamoyl)-4-[4-[4-[[2-pyridin-4-yl-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]anilino]methylideneazanium

[N-(butan-2-ylcarbamoyl)-4-[4-[4-[[2-pyridin-4-yl-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]anilino]methylideneazanium (PubChem CID 147320672) has the molecular formula C34H42N9O4+ and a molecular weight of 640.77 g/mol. Its IUPAC name is [N-(butan-2-ylcarbamoyl)-4-[4-[4-[[2-pyridin-4-yl-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]anilino]methylideneazanium.

Molecular Properties

• Compound Name: [N-(butan-2-ylcarbamoyl)-4-[4-[4-[[2-pyridin-4-yl-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]anilino]methylideneazanium
• PubChem CID: 147320672
• Molecular Formula: C34H42N9O4+
• Molecular Weight: 640.77 g/mol
• Exact Mass: 640.34
• IUPAC Name: [N-(butan-2-ylcarbamoyl)-4-[4-[4-[[2-pyridin-4-yl-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]anilino]methylideneazanium
• SMILES: CCC(C)NC(=O)N(C=[NH2+])c1ccc(N2CCN(c3ccc(OCC4COC(Cn5nccn5)(c5ccncc5)O4)cc3)CC2)cc1
• InChI: InChI=1S/C34H41N9O4/c1-3-26(2)39-33(44)42(25-35)30-6-4-28(5-7-30)40-18-20-41(21-19-40)29-8-10-31(11-9-29)45-22-32-23-46-34(47-32,24-43-37-16-17-38-43)27-12-14-36-15-13-27/h4-17,25-26,32,35H,3,18-24H2,1-2H3,(H,39,44)/p+1
• InChIKey: CZSSHRCSECSQQI-UHFFFAOYSA-O
• XLogP: 2.45
• TPSA: 135.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.77
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', '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-(butan-2-ylcarbamoyl)-4-[4-[4-[[2-pyridin-4-yl-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]anilino]methylideneazanium?

The IUPAC name of [N-(butan-2-ylcarbamoyl)-4-[4-[4-[[2-pyridin-4-yl-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]anilino]methylideneazanium (CID 147320672) is [N-(butan-2-ylcarbamoyl)-4-[4-[4-[[2-pyridin-4-yl-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]anilino]methylideneazanium.

What is the SMILES notation for [N-(butan-2-ylcarbamoyl)-4-[4-[4-[[2-pyridin-4-yl-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]anilino]methylideneazanium?

The canonical SMILES for [N-(butan-2-ylcarbamoyl)-4-[4-[4-[[2-pyridin-4-yl-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]anilino]methylideneazanium is CCC(C)NC(=O)N(C=[NH2+])c1ccc(N2CCN(c3ccc(OCC4COC(Cn5nccn5)(c5ccncc5)O4)cc3)CC2)cc1.

What is the InChIKey of [N-(butan-2-ylcarbamoyl)-4-[4-[4-[[2-pyridin-4-yl-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]anilino]methylideneazanium?

The InChIKey is CZSSHRCSECSQQI-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H41N9O4/c1-3-26(2)39-33(44)42(25-35)30-6-4-28(5-7-30)40-18-20-41(21-19-40)29-8-10-31(11-9-29)45-22-32-23-46-34(47-32,24-43-37-16-17-38-43)27-12-14-36-15-13-27/h4-17,25-26,32,35H,3,18-24H2,1-2H3,(H,39,44)/p+1.

What are the key properties of [N-(butan-2-ylcarbamoyl)-4-[4-[4-[[2-pyridin-4-yl-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]anilino]methylideneazanium?

[N-(butan-2-ylcarbamoyl)-4-[4-[4-[[2-pyridin-4-yl-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]anilino]methylideneazanium has a molecular weight of 640.77 g/mol, XLogP of 2.45, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [N-(butan-2-ylcarbamoyl)-4-[4-[4-[[2-pyridin-4-yl-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]anilino]methylideneazanium is sourced from PubChem (CID 147320672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).