[3-[[ethyl-[3-(9-oxoxanthen-3-yl)oxypropyl]amino]methyl]phenyl] N-butylcarbamate

C30H34N2O5 — CID 10791582

IUPAC[3-[[ethyl-[3-(9-oxoxanthen-3-yl)oxypropyl]amino]methyl]phenyl] N-butylcarbamate
SMILESCCCCNC(=O)Oc1cccc(CN(CC)CCCOc2ccc3c(=O)c4ccccc4oc3c2)c1
InChIInChI=1S/C30H34N2O5/c1-3-5-16-31-30(34)36-24-11-8-10-22(19-24)21-32(4-2)17-9-18-35-23-14-15-26-28(20-23)37-27-13-7-6-12-25(27)29(26)33/h6-8,10-15,19-20H,3-5,9,16-18,21H2,1-2H3,(H,31,34)
InChIKeyHHXUHEFFENDWNS-UHFFFAOYSA-N
MW502.61 g/mol
LogP6.13
Rot. Bonds12

About [3-[[ethyl-[3-(9-oxoxanthen-3-yl)oxypropyl]amino]methyl]phenyl] N-butylcarbamate

[3-[[ethyl-[3-(9-oxoxanthen-3-yl)oxypropyl]amino]methyl]phenyl] N-butylcarbamate (PubChem CID 10791582) has the molecular formula C30H34N2O5 and a molecular weight of 502.61 g/mol. Its IUPAC name is [3-[[ethyl-[3-(9-oxoxanthen-3-yl)oxypropyl]amino]methyl]phenyl] N-butylcarbamate.

Molecular Properties

Compound Name[3-[[ethyl-[3-(9-oxoxanthen-3-yl)oxypropyl]amino]methyl]phenyl] N-butylcarbamate
PubChem CID10791582
Molecular FormulaC30H34N2O5
Molecular Weight502.61 g/mol
Exact Mass502.25
IUPAC Name[3-[[ethyl-[3-(9-oxoxanthen-3-yl)oxypropyl]amino]methyl]phenyl] N-butylcarbamate
SMILESCCCCNC(=O)Oc1cccc(CN(CC)CCCOc2ccc3c(=O)c4ccccc4oc3c2)c1
InChIInChI=1S/C30H34N2O5/c1-3-5-16-31-30(34)36-24-11-8-10-22(19-24)21-32(4-2)17-9-18-35-23-14-15-26-28(20-23)37-27-13-7-6-12-25(27)29(26)33/h6-8,10-15,19-20H,3-5,9,16-18,21H2,1-2H3,(H,31,34)
InChIKeyHHXUHEFFENDWNS-UHFFFAOYSA-N
XLogP6.13
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.61
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[[ethyl-[3-(9-oxoxanthen-3-yl)oxypropyl]amino]methyl]phenyl] N-butylcarbamate?
The IUPAC name of [3-[[ethyl-[3-(9-oxoxanthen-3-yl)oxypropyl]amino]methyl]phenyl] N-butylcarbamate (CID 10791582) is [3-[[ethyl-[3-(9-oxoxanthen-3-yl)oxypropyl]amino]methyl]phenyl] N-butylcarbamate.
What is the SMILES notation for [3-[[ethyl-[3-(9-oxoxanthen-3-yl)oxypropyl]amino]methyl]phenyl] N-butylcarbamate?
The canonical SMILES for [3-[[ethyl-[3-(9-oxoxanthen-3-yl)oxypropyl]amino]methyl]phenyl] N-butylcarbamate is CCCCNC(=O)Oc1cccc(CN(CC)CCCOc2ccc3c(=O)c4ccccc4oc3c2)c1.
What is the InChIKey of [3-[[ethyl-[3-(9-oxoxanthen-3-yl)oxypropyl]amino]methyl]phenyl] N-butylcarbamate?
The InChIKey is HHXUHEFFENDWNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2O5/c1-3-5-16-31-30(34)36-24-11-8-10-22(19-24)21-32(4-2)17-9-18-35-23-14-15-26-28(20-23)37-27-13-7-6-12-25(27)29(26)33/h6-8,10-15,19-20H,3-5,9,16-18,21H2,1-2H3,(H,31,34).
What are the key properties of [3-[[ethyl-[3-(9-oxoxanthen-3-yl)oxypropyl]amino]methyl]phenyl] N-butylcarbamate?
[3-[[ethyl-[3-(9-oxoxanthen-3-yl)oxypropyl]amino]methyl]phenyl] N-butylcarbamate has a molecular weight of 502.61 g/mol, XLogP of 6.13, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[ethyl-[3-(9-oxoxanthen-3-yl)oxypropyl]amino]methyl]phenyl] N-butylcarbamate is sourced from PubChem (CID 10791582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).