4-[3-(16-oxa-9,12-diazatricyclo[15.3.1.04,9]henicosa-1(21),17,19-trien-12-yl)propoxy]benzamide

C28H39N3O3 — CID 154570617

IUPAC4-[3-(16-oxa-9,12-diazatricyclo[15.3.1.04,9]henicosa-1(21),17,19-trien-12-yl)propoxy]benzamide
SMILESNC(=O)c1ccc(OCCCN2CCCOc3cccc(c3)CCC3CCCCN3CC2)cc1
InChIInChI=1S/C28H39N3O3/c29-28(32)24-10-13-26(14-11-24)33-20-4-15-30-16-5-21-34-27-8-3-6-23(22-27)9-12-25-7-1-2-17-31(25)19-18-30/h3,6,8,10-11,13-14,22,25H,1-2,4-5,7,9,12,15-21H2,(H2,29,32)
InChIKeyADDLNQWMZMUQQY-UHFFFAOYSA-N
MW465.64 g/mol
LogP4.13
Rot. Bonds6

About 4-[3-(16-oxa-9,12-diazatricyclo[15.3.1.04,9]henicosa-1(21),17,19-trien-12-yl)propoxy]benzamide

4-[3-(16-oxa-9,12-diazatricyclo[15.3.1.04,9]henicosa-1(21),17,19-trien-12-yl)propoxy]benzamide (PubChem CID 154570617) has the molecular formula C28H39N3O3 and a molecular weight of 465.64 g/mol. Its IUPAC name is 4-[3-(16-oxa-9,12-diazatricyclo[15.3.1.04,9]henicosa-1(21),17,19-trien-12-yl)propoxy]benzamide.

Molecular Properties

Compound Name4-[3-(16-oxa-9,12-diazatricyclo[15.3.1.04,9]henicosa-1(21),17,19-trien-12-yl)propoxy]benzamide
PubChem CID154570617
Molecular FormulaC28H39N3O3
Molecular Weight465.64 g/mol
Exact Mass465.30
IUPAC Name4-[3-(16-oxa-9,12-diazatricyclo[15.3.1.04,9]henicosa-1(21),17,19-trien-12-yl)propoxy]benzamide
SMILESNC(=O)c1ccc(OCCCN2CCCOc3cccc(c3)CCC3CCCCN3CC2)cc1
InChIInChI=1S/C28H39N3O3/c29-28(32)24-10-13-26(14-11-24)33-20-4-15-30-16-5-21-34-27-8-3-6-23(22-27)9-12-25-7-1-2-17-31(25)19-18-30/h3,6,8,10-11,13-14,22,25H,1-2,4-5,7,9,12,15-21H2,(H2,29,32)
InChIKeyADDLNQWMZMUQQY-UHFFFAOYSA-N
XLogP4.13
TPSA68.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.64
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 35813066
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1-[3-[4-(4-piperidin-1-ylcyclohexyl)phenoxy]propyl]piperidine
CID 56662041
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CID 174585250
2-[4-(3-piperidin-1-ylpropoxy)phenyl]-3H-benzimidazole-5-carboxamide
CID 11538128

Frequently Asked Questions

What is the IUPAC name of 4-[3-(16-oxa-9,12-diazatricyclo[15.3.1.04,9]henicosa-1(21),17,19-trien-12-yl)propoxy]benzamide?
The IUPAC name of 4-[3-(16-oxa-9,12-diazatricyclo[15.3.1.04,9]henicosa-1(21),17,19-trien-12-yl)propoxy]benzamide (CID 154570617) is 4-[3-(16-oxa-9,12-diazatricyclo[15.3.1.04,9]henicosa-1(21),17,19-trien-12-yl)propoxy]benzamide.
What is the SMILES notation for 4-[3-(16-oxa-9,12-diazatricyclo[15.3.1.04,9]henicosa-1(21),17,19-trien-12-yl)propoxy]benzamide?
The canonical SMILES for 4-[3-(16-oxa-9,12-diazatricyclo[15.3.1.04,9]henicosa-1(21),17,19-trien-12-yl)propoxy]benzamide is NC(=O)c1ccc(OCCCN2CCCOc3cccc(c3)CCC3CCCCN3CC2)cc1.
What is the InChIKey of 4-[3-(16-oxa-9,12-diazatricyclo[15.3.1.04,9]henicosa-1(21),17,19-trien-12-yl)propoxy]benzamide?
The InChIKey is ADDLNQWMZMUQQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O3/c29-28(32)24-10-13-26(14-11-24)33-20-4-15-30-16-5-21-34-27-8-3-6-23(22-27)9-12-25-7-1-2-17-31(25)19-18-30/h3,6,8,10-11,13-14,22,25H,1-2,4-5,7,9,12,15-21H2,(H2,29,32).
What are the key properties of 4-[3-(16-oxa-9,12-diazatricyclo[15.3.1.04,9]henicosa-1(21),17,19-trien-12-yl)propoxy]benzamide?
4-[3-(16-oxa-9,12-diazatricyclo[15.3.1.04,9]henicosa-1(21),17,19-trien-12-yl)propoxy]benzamide has a molecular weight of 465.64 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(16-oxa-9,12-diazatricyclo[15.3.1.04,9]henicosa-1(21),17,19-trien-12-yl)propoxy]benzamide is sourced from PubChem (CID 154570617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).