prop-2-enyl N-[[4-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]carbamate

C34H41N3O5 — CID 3602741

About prop-2-enyl N-[[4-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]carbamate

prop-2-enyl N-[[4-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]carbamate (PubChem CID 3602741) has the molecular formula C34H41N3O5 and a molecular weight of 571.72 g/mol. Its IUPAC name is prop-2-enyl N-[[4-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: prop-2-enyl N-[[4-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]carbamate
• PubChem CID: 3602741
• Molecular Formula: C34H41N3O5
• Molecular Weight: 571.72 g/mol
• Exact Mass: 571.30
• IUPAC Name: prop-2-enyl N-[[4-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]carbamate
• SMILES: C=CCOC(=O)NCc1ccc(C2OC(CN3CCN(Cc4ccccc4)CC3)CC(c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C34H41N3O5/c1-2-20-40-34(39)35-22-26-8-14-30(15-9-26)33-41-31(21-32(42-33)29-12-10-28(25-38)11-13-29)24-37-18-16-36(17-19-37)23-27-6-4-3-5-7-27/h2-15,31-33,38H,1,16-25H2,(H,35,39)
• InChIKey: IGEDDHDCNLRZMP-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 83.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.72
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-[[4-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]carbamate?

The IUPAC name of prop-2-enyl N-[[4-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]carbamate (CID 3602741) is prop-2-enyl N-[[4-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]carbamate.

What is the SMILES notation for prop-2-enyl N-[[4-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]carbamate?

The canonical SMILES for prop-2-enyl N-[[4-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]carbamate is C=CCOC(=O)NCc1ccc(C2OC(CN3CCN(Cc4ccccc4)CC3)CC(c3ccc(CO)cc3)O2)cc1.

What is the InChIKey of prop-2-enyl N-[[4-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]carbamate?

The InChIKey is IGEDDHDCNLRZMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N3O5/c1-2-20-40-34(39)35-22-26-8-14-30(15-9-26)33-41-31(21-32(42-33)29-12-10-28(25-38)11-13-29)24-37-18-16-36(17-19-37)23-27-6-4-3-5-7-27/h2-15,31-33,38H,1,16-25H2,(H,35,39).

What are the key properties of prop-2-enyl N-[[4-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]carbamate?

prop-2-enyl N-[[4-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]carbamate has a molecular weight of 571.72 g/mol, XLogP of 4.95, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl N-[[4-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]carbamate is sourced from PubChem (CID 3602741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).