N-[6-(cyclodecylmethoxy)-3,9-dihydro-2H-xanthen-9-yl]-2-(propylamino)acetamide

C29H42N2O3 — CID 126552604

IUPACN-[6-(cyclodecylmethoxy)-3,9-dihydro-2H-xanthen-9-yl]-2-(propylamino)acetamide
SMILESCCCNCC(=O)NC1C2=CCCC=C2Oc2cc(OCC3CCCCCCCCC3)ccc21
InChIInChI=1S/C29H42N2O3/c1-2-18-30-20-28(32)31-29-24-14-10-11-15-26(24)34-27-19-23(16-17-25(27)29)33-21-22-12-8-6-4-3-5-7-9-13-22/h14-17,19,22,29-30H,2-13,18,20-21H2,1H3,(H,31,32)
InChIKeyDGYKWYVODUMZKO-UHFFFAOYSA-N
MW466.67 g/mol
LogP6.36
Rot. Bonds8

About N-[6-(cyclodecylmethoxy)-3,9-dihydro-2H-xanthen-9-yl]-2-(propylamino)acetamide

N-[6-(cyclodecylmethoxy)-3,9-dihydro-2H-xanthen-9-yl]-2-(propylamino)acetamide (PubChem CID 126552604) has the molecular formula C29H42N2O3 and a molecular weight of 466.67 g/mol. Its IUPAC name is N-[6-(cyclodecylmethoxy)-3,9-dihydro-2H-xanthen-9-yl]-2-(propylamino)acetamide.

Molecular Properties

Compound NameN-[6-(cyclodecylmethoxy)-3,9-dihydro-2H-xanthen-9-yl]-2-(propylamino)acetamide
PubChem CID126552604
Molecular FormulaC29H42N2O3
Molecular Weight466.67 g/mol
Exact Mass466.32
IUPAC NameN-[6-(cyclodecylmethoxy)-3,9-dihydro-2H-xanthen-9-yl]-2-(propylamino)acetamide
SMILESCCCNCC(=O)NC1C2=CCCC=C2Oc2cc(OCC3CCCCCCCCC3)ccc21
InChIInChI=1S/C29H42N2O3/c1-2-18-30-20-28(32)31-29-24-14-10-11-15-26(24)34-27-19-23(16-17-25(27)29)33-21-22-12-8-6-4-3-5-7-9-13-22/h14-17,19,22,29-30H,2-13,18,20-21H2,1H3,(H,31,32)
InChIKeyDGYKWYVODUMZKO-UHFFFAOYSA-N
XLogP6.36
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.67
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[6-(cyclodecylmethoxy)-3,9-dihydro-2H-xanthen-9-yl]-2-(propylamino)acetamide?
The IUPAC name of N-[6-(cyclodecylmethoxy)-3,9-dihydro-2H-xanthen-9-yl]-2-(propylamino)acetamide (CID 126552604) is N-[6-(cyclodecylmethoxy)-3,9-dihydro-2H-xanthen-9-yl]-2-(propylamino)acetamide.
What is the SMILES notation for N-[6-(cyclodecylmethoxy)-3,9-dihydro-2H-xanthen-9-yl]-2-(propylamino)acetamide?
The canonical SMILES for N-[6-(cyclodecylmethoxy)-3,9-dihydro-2H-xanthen-9-yl]-2-(propylamino)acetamide is CCCNCC(=O)NC1C2=CCCC=C2Oc2cc(OCC3CCCCCCCCC3)ccc21.
What is the InChIKey of N-[6-(cyclodecylmethoxy)-3,9-dihydro-2H-xanthen-9-yl]-2-(propylamino)acetamide?
The InChIKey is DGYKWYVODUMZKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N2O3/c1-2-18-30-20-28(32)31-29-24-14-10-11-15-26(24)34-27-19-23(16-17-25(27)29)33-21-22-12-8-6-4-3-5-7-9-13-22/h14-17,19,22,29-30H,2-13,18,20-21H2,1H3,(H,31,32).
What are the key properties of N-[6-(cyclodecylmethoxy)-3,9-dihydro-2H-xanthen-9-yl]-2-(propylamino)acetamide?
N-[6-(cyclodecylmethoxy)-3,9-dihydro-2H-xanthen-9-yl]-2-(propylamino)acetamide has a molecular weight of 466.67 g/mol, XLogP of 6.36, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(cyclodecylmethoxy)-3,9-dihydro-2H-xanthen-9-yl]-2-(propylamino)acetamide is sourced from PubChem (CID 126552604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).